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List of works by Gustavo Scuseria

A computational study of the nonlinear optical properties of carbazole derivatives: theory refines experiment

A finite temperature linear tetrahedron method for electronic structure calculations of periodic systems

scientific article published on 01 August 2004

A simple method to selectively scale down the self-interaction correction

scientific article published in May 2006

Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions

scientific article published in 2001

Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born–Oppenheimer dynamics

scientific article published on 15 November 2002

Ab initio molecular dynamics: Propagating the density matrix with gaussian orbitals. IV. Formal analysis of the deviations from born-oppenheimer dynamics

scientific article published in December 2002

Ab initio multireference study of the BN molecule

Ab initio study of temporary anions of benzene and fluorobenzenes using the multipartitioning many-body perturbation theory

scientific article published in December 2005

Ab initio theoretical predictions of C28, C28H4, C28F4, (Ti@C28)H4, and M@C28 (M=Mg, Al, Si, S, Ca, Sc, Ti, Ge, Zr, and Sn)

Ab initiomolecular dynamics: Propagating the density matrix with Gaussian orbitals

scientific article published on 8 June 2001

Accelerating the convergence of the coupled-cluster approach

Accurate Potential Energy Curve for B2. Ab Initio Elucidation of the Experimentally Elusive Ground State Rotation-Vibration Spectrum ⬇️

scientific article published on 09 February 2012

Accurate prediction of the electronic properties of low-dimensional graphene derivatives using a screened hybrid density functional.

scientific article published on 09 March 2011

Accurate solid-state band gaps via screened hybrid electronic structure calculations

scientific article published on 01 July 2008

Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals ⬇️

scientific article published on 01 December 2015

All-Electron Hybrid Density Functional Calculations on UFn and UCln (n = 1-6)

scientific article published on 01 July 2005

Analytic energy gradient for the projected Hartree-Fock method

scientific article published in May 2014

Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: A comparison with configuration interaction (CCSD,CISDT, andCISDTQ) results for the harmonic vibrational frequencies, infrared intensit

article

Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application

article by Andrew C. Scheiner et al published November 1987 in Journal of Chemical Physics

Assessment and validation of a screened Coulomb hybrid density functional

scientific article published on 01 April 2004

Assessment of Density Functionals for Predicting One-Bond Carbon-Hydrogen NMR Spin-Spin Coupling Constants

scientific article published on 01 July 2005

Assessment of a Middle-Range Hybrid Functional

scientific article published on 01 August 2008

Assessment of a density functional with full exact exchange and balanced non-locality of correlation

scientific article published on 20 April 2009

Assessment of a long-range corrected hybrid functional.

scientific article published in December 2006

Assessment of correlation energies based on the random-phase approximation

Assessment of long-range corrected functionals for the prediction of non-linear optical properties of organic materials

article

Assessment of long-range corrected functionals performance for n→π* transitions in organic dyes

article

Biorthogonal projected energies of a Gutzwiller similarity transformed Hamiltonian ⬇️

scientific article

Blind test of density-functional-based methods on intermolecular interaction energies

scientific article published in September 2016

C2 fragmentation energy of C60 revisited: theory disagrees with most experiments

C60 buckminsterfullerene high yields unraveled

scientific article published on 29 October 2008

Can Single-Reference Coupled Cluster Theory Describe Static Correlation? ⬇️

scientific article published on 25 June 2015

Can gap tuning schemes of long-range corrected hybrid functionals improve the description of hyperpolarizabilities?

scientific article published on 11 September 2014

Can short- and middle-range hybrids describe the hyperpolarizabilities of long-range charge-transfer compounds?

scientific article published on 9 December 2014

Can short-range hybrids describe long-range-dependent properties?

scientific article

Capturing static and dynamic correlations by a combination of projected Hartree-Fock and density functional theories

scientific article published on 01 April 2013

Chain-length-dependent vibrational resonances in alkanethiol self-assembled monolayers observed on plasmonic nanoparticle substrates

scientific article published on 01 November 2006

Challenge of creating accurate and effective kinetic-energy functionals

scientific article published on 16 April 2001

Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids ⬇️

scientific article published on September 30, 2003

Coaxial carbon nanotubes as shielded nanowires

scientific article published on 01 January 2006

Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions

scientific article published on 21 December 2015

Comment on “Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born–Oppenheimer trajectories” [J. Chem. Phys. 121, 11542 (2004)]

scientific article published on 8 July 2005

Communication: ROHF theory made simple ⬇️

scientific article published on October 14, 2010

Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes

scientific article published on 15 December 2003

Comparison of coupled‐cluster methods which include the effects of connected triple excitations

Comparison of self-consistent field convergence acceleration techniques

article

Comparison of single and double excitation coupled cluster and configuration interaction theories: determination of structure and equilibrium propertie

Composite boson mapping for lattice boson systems

scientific article published on 23 July 2013

Composite fermion-boson mapping for fermionic lattice models ⬇️

scientific article published on 16 October 2014

Computational chemistry

scientific article published on 10 July 2003

Computing the energy of a water molecule using multideterminants: a simple, efficient algorithm

scientific article published in December 2011

Confronting Racism in Chemistry Journals

scientific article published on 19 June 2020

Confronting Racism in Chemistry Journals

Connected triple excitations in coupled-cluster calculations of hyperpolarizabilities: neon

Constrained active space unrestricted mean-field methods for controlling spin-contamination ⬇️

scientific article published on February 14, 2011

Constrained-pairing mean-field theory. II. Exact treatment of dissociations to nondegenerate orbitals

scientific article published on 01 October 2009

Constrained-pairing mean-field theory. III. Inclusion of density functional exchange and correlation effects via alternative densities

scientific article published on 01 January 2010

Constrained-pairing mean-field theory. IV. Inclusion of corresponding pair constraints and connection to unrestricted Hartree–Fock theory ⬇️

scientific article published on 01 October 2010

Constrained-pairing mean-field theory. V. Triplet pairing formalism ⬇️

scientific article published on July 21, 2011

Correlating the antisymmetrized geminal power wave function

scientific article published on 01 August 2020

Coulomb-only second-order perturbation theory in long-range-corrected hybrid density functionals

scientific article

Coupled Cluster and Perturbation Theories Based on a Cluster Mean-Field Reference Applied to Strongly Correlated Spin Systems

scientific article published on 22 June 2022

Coupled cluster channels in the homogeneous electron gas.

scientific article published in March 2014

Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications

Crystalline Ropes of Metallic Carbon Nanotubes

scientific article published on July 1996

Current-dependent extension of the Perdew-Burke-Ernzerhof exchange-correlation functional

scientific article published on 01 February 2004

Density Functional Theory Studies of the Electronic Structure of Solid State Actinide Oxides ⬇️

scientific article published on December 19, 2012

Density functional investigations of the properties and thermochemistry of UF6 and UF5 using valence-electron and all-electron approaches

scientific article published on 01 August 2004

Density functional theory calculation of indirect nuclear magnetic resonance spin-spin coupling constants in C(70)

scientific article published on 01 June 2004

Density functional theory study of optical transitions in semiconducting single-walled carbon nanotubes

scientific article published in August 2005

Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction

scientific article published on 25 November 2008

Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+

scientific article published on 01 March 2007

Density functionals that recognize covalent, metallic, and weak bonds

scientific article

Developments in Theoretical Chemistry

scientific article published on 01 March 2014

Developments in theoretical chemistry

scientific article published on 01 March 2014

Diminished gradient dependence of density functionals: constraint satisfaction and self-interaction correction

scientific article published on 01 June 2007

Dispersion in the Mott insulator UO2: A comparison of photoemission spectroscopy and screened hybrid density functional theory

scientific article published on 01 October 2008

Doping of polyaniline by acid-base chemistry: density functional calculations with periodic boundary conditions

scientific article published on 01 August 2005

Effect of spin-orbit coupling on the actinide dioxides AnO2 (An=Th, Pa, U, Np, Pu, and Am): a screened hybrid density functional study.

scientific article published in October 2012

Effect of the Perdew-Zunger self-interaction correction on the thermochemical performance of approximate density functionals

scientific article published on 01 November 2004

Effective local potentials for orbital-dependent density functionals

scientific article published on 01 August 2006

Efficient evaluation of AGP reduced density matrices

scientific article published on 01 November 2019

Efficient evaluation of analytic vibrational frequencies in Hartree-Fock and density functional theory for periodic nonconducting systems

scientific article published on 01 October 2007

Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems

scientific article published in September 2006

Efficient hybrid density functional calculations in solids: assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional

scientific article published on 01 July 2004

Electromechanical properties of suspended graphene nanoribbons

scientific article published on 01 July 2009

Electron correlation in solids via density embedding theory ⬇️

scientific article published on 01 August 2014

Electronic Structure and Properties of Berkelium Iodates.

scientific article published on 17 August 2017

Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories

scientific article published on 01 June 2014

Electronic structure and stability of semiconducting graphene nanoribbons

scientific article

Electronic structure of copper phthalocyanine: a comparative density functional theory study.

scientific article published in April 2008

Energies of isoelectronic atomic ions from a successful metageneralized gradient approximation and other density functionals

scientific article published on 14 July 2004

Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional

scientific article published in November 2005

Enhanced enthalpies of formation from density functional theory through molecular reference states

scientific article published on 01 December 2008

Enhanced half-metallicity in edge-oxidized zigzag graphene nanoribbons

scientific article published on 12 July 2007

Entanglement and Polyradical Character of Polycyclic Aromatic Hydrocarbons Predicted by Projected Hartree–Fock Theory ⬇️

scientific article published on May 13, 2013

Erratum to “Assessment of long-range corrected functionals for the prediction of non-linear optical properties of organic materials” [Chem. Phys. Lett. 575 (2013) 122–125]

article

Erratum: Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces [Phys. Rev. Lett.100, 136406 (2008)]

scientific article published on 22 January 2009

Erratum: Tests of a ladder of density functionals for bulk solids and surfaces [Phys. Rev. B69, 075102 (2004)]

scientific article published on 31 December 2008

Erratum: “Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes” [J. Chem. Phys. 119, 12129 (2003)]

scientific article published in 2004

Erratum: “Hybrid functionals including random phase approximation correlation and second-order screened exchange” [J. Chem. Phys. 132, 094103 (2010)]

correction of a scholarly article

Evaluation of range-separated hybrid and other density functional approaches on test sets relevant for transition metal-based homogeneous catalysts

scientific article published on 01 October 2009

Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities

scientific article published on October 2008

Exact parameterization of fermionic wave functions via unitary coupled cluster theory

scientific article published on 01 December 2019

Exact-exchange energy density in the gauge of a semilocal density-functional approximation

scientific article published on 23 January 2008

Exchange and correlation in open systems of fluctuating electron number

scientific article published on 10 October 2007

Excited electronic states from a variational approach based on symmetry-projected Hartree-Fock configurations

scientific article published in December 2013

Exploring Copper Oxide Cores Using the Projected Hartree-Fock Method

scientific article published on 04 October 2012

Extensive TD-DFT investigation of the first electronic transition in substituted azobenzenes

article

First-principles electronic transport calculations in finite elongated systems: a divide and conquer approach

scientific article published on 01 September 2006

Foreword for special issue of Molecular Physics in honour of Andreas Savin

Formation, isolation, spectroscopic properties, and calculated properties of some isomers of C(60)H(36).

scientific article published on September 2001

Geminal replacement models based on AGP

scientific article published on 01 September 2020

Generalized Hartree-Fock Description of Molecular Dissociation

scientific article published on 27 July 2011

Generalized gradient approximation model exchange holes for range-separated hybrids

scientific article

Genetic algorithms: A robust scheme for geometry optimizations and global minimum structure problems

article

Half-metallic zigzag carbon nanotube dots

scientific article published on 01 November 2008

Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals

scientific article

Hartree-Fock symmetry breaking around conical intersections.

scientific article published in January 2018

High-density limit of the Perdew-Burke-Ernzerhof generalized gradient approximation and related density functionals

scientific article published on 5 October 2006

Hybrid density-functional theory and the insulating gap of UO2

scientific article published on 09 December 2002

Hybrid functionals based on a screened Coulomb potential ⬇️

journal article from 'The Journal of Chemical Physics' published in 2003

Hybrid functionals including random phase approximation correlation and second-order screened exchange

scientific article

Hybrid functionals with local range separation

scientific article published on 01 September 2008

Hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound: Implementation via local hybrids and thermochemical assessment ⬇️

scientific article published on May 14, 2012

Importance of chain-chain interactions on the band gap of trans-polyacetylene as predicted by second-order perturbation theory

scientific article published on 01 October 2004

Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals

scientific article published on 01 August 2006

Importance of spin-orbit effects on the isomerism profile of Au3: an ab initio study

scientific article published on 01 October 2007

Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional

scientific article published on 15 March 2012

Influence of the exchange screening parameter on the performance of screened hybrid functionals

scientific article published on 01 December 2006

Insensitivity of the error of the minimally empirical hybrid functional revTPSSh to its parameters

scientific article published on 01 December 2012

Interaction of atomic hydrogen with single-walled carbon nanotubes: a density functional theory study

scientific article published on 01 April 2004

Interactions of ibuprofen with hybrid lipid bilayers probed by complementary surface-enhanced vibrational spectroscopies.

scientific article

Ionization potentials and electron affinities in the Perdew-Zunger self-interaction corrected density-functional theory

scientific article published on 01 May 2005

Is Fullerene C60Large Enough to Host a Multiply Bonded Dimetal?

scientific article published on 14 May 2008

Laplace-transformed diagonal Dyson correction to quasiparticle energies in periodic systems

scientific article published in August 2004

Lattice defects and magnetic ordering in plutonium oxides: a hybrid density-functional-theory study of strongly correlated materials

scientific article published on 01 July 2005

Lie algebraic similarity transformed Hamiltonians for lattice model systems

scientific article published in 2015

Linear scaling electronic structure methods in chemistry and physics

scientific article published on 10 July 2003

Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems

scientific article published on 01 December 2006

Linearized Jastrow-style fluctuations on spin-projected Hartree-Fock

scientific article published in December 2013

Local hybrid functionals based on density matrix products

scientific article published on 01 October 2007

Local hybrids as a perturbation to global hybrid functionals

scientific article published on 01 October 2009

Long-Range-Corrected Hybrids Based on a New Model Exchange Hole

scientific article published on 01 April 2009

Long-range-corrected hybrid density functionals including random phase approximation correlation: application to noncovalent interactions

scientific article

Long-range-corrected hybrids including random phase approximation correlation

scientific article

Long-range-corrected hybrids using a range-separated Perdew-Burke-Ernzerhof functional and random phase approximation correlation

Longitudinal polarizability of carbon nanotubes

scientific article published in July 2006

Magnetic Structure of Density Matrices

scientific article

Magnetization Dynamics from Time-Dependent Noncollinear Spin Density Functional Theory Calculations.

scientific article published in August 2015

Many-electron self-interaction and spin polarization errors in local hybrid density functionals

article

Merging symmetry projection methods with coupled cluster theory: Lessons from the Lipkin model Hamiltonian. ⬇️

scientific article

Meta-generalized gradient approximation: explanation of a realistic nonempirical density functional

scientific article published on 01 April 2004

Meta-generalized gradient approximation: non-empirical construction and performance of a density functional

scientific article published in March 2007

Mott transition of MnO under pressure: A comparison of correlated band theories

scholarly article in Physical Review B, vol. 74 no. 19, November 2006

Multi-component symmetry-projected approach for molecular ground state correlations

scientific article published in November 2013

Multideterminant Wave Functions in Quantum Monte Carlo

scientific article published on 26 June 2012

Neutral defects in SrTiO3studied with screened hybrid density functional theory ⬇️

scientific article published on April 3, 2013

Nitrogen quadrupole coupling constants for HCN and H2CN+: Explanation of the absence of fine structure in the microwave spectrum of interstellar H2CN+

Nonlinear optical properties of DPO and DMPO: a theoretical and computational study

article published in 2013

Observing metal-catalyzed chemical reactions in situ using surface-enhanced Raman spectroscopy on Pd-Au nanoshells

scientific article

On Pair Functions for Strong Correlations

scientific article published on 26 June 2013

On calculating a polymer's enthalpy of formation with quantum chemical methods

scientific article published on 22 November 2007

On the difference between variational and unitary coupled cluster theories

scientific article published in January 2018

On the equivalence of LIST and DIIS methods for convergence acceleration ⬇️

scientific article published in April 2015

One-parameter optimization of a nonempirical meta-generalized-gradient-approximation for the exchange-correlation energy

scientific article published on 9 October 2007

Optical transitions in metallic single-walled carbon nanotubes

scientific article published on 01 September 2005

Optimized effective potentials yielding Hartree-Fock energies and densities

scientific article published on 01 April 2006

Ordering of the O–O stretching vibrational frequencies in ozone

article

Pair extended coupled cluster doubles ⬇️

scientific article published on 01 June 2015

Parameterized local hybrid functionals from density-matrix similarity metrics

scientific article published on 01 February 2008

Parametrization of Atomic Energies to Improve Small Basis Set Density Functional Thermochemistry

scientific article published on 01 July 2006

Particle-particle and quasiparticle random phase approximations: connections to coupled cluster theory

scientific article

Perdew et al. Reply:

scientific article published on 5 December 2008

Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes

scientific article published in December 2016

Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities

scientific article published on 16 May 2013

Photochromic and nonlinear optical properties of fulgides: A density functional theory study

article

Polynomial-product states: A symmetry-projection-based factorization of the full coupled cluster wavefunction in terms of polynomials of double excitations

scientific article published on 01 April 2019

Polyradical character and spin frustration in fullerene molecules: an ab initio non-collinear Hartree-Fock study ⬇️

scientific article published on 14 October 2014

Predicting Band Gaps with Hybrid Density Functionals. ⬇️

scientific article

Predicting Singlet–Triplet Energy Splittings with Projected Hartree–Fock Methods ⬇️

scientific article published on August 2, 2013

Prediction of the linear and nonlinear optical properties of tetrahydronaphthalone derivatives via long-range corrected hybrid functionals

Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits

scientific article

Projected Hartree-Fock theory ⬇️

scientific article published on April 28, 2012

Projected coupled cluster theory

scientific article published in August 2017

Projected coupled cluster theory: Optimization of cluster amplitudes in the presence of symmetry projection

scientific article published on 01 October 2018

Projected quasiparticle theory for molecular electronic structure.

scientific article published in September 2011

Proper and improper zero energy modes in Hartree-Fock theory and their relevance for symmetry breaking and restoration.

scientific article

Range separated hybrids of pair coupled cluster doubles and density functionals

scientific article published on 07 August 2015

Range separation and local hybridization in density functional theory

scientific article

Range-separated Brueckner coupled cluster doubles theory

scientific article published on 03 April 2014

Range-separated local hybrids

scientific article published on 01 June 2010

Recoupling the singlet- and triplet-pairing channels in single-reference coupled cluster theory

scientific article published in October 2016

Regularized Gradient Expansion for Atoms, Molecules, and Solids

scientific article published on 01 April 2009

Relativistic all-electron two-component self-consistent density functional calculations including one-electron scalar and spin-orbit effects

scientific article published on 01 April 2004

Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation

scientific article published on 01 November 2005

Reliability of range-separated hybrid functionals for describing magnetic coupling in molecular systems

scientific article published on November 2008

Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarks

scholarly article in Physical Review B, vol. 88 no. 3, July 2013

Resolution of the identity atomic orbital Laplace transformed second order Møller-Plesset theory for nonconducting periodic systems

scientific article published on 14 May 2008

Restoring the density-gradient expansion for exchange in solids and surfaces

scientific article published on 4 April 2008

Revisiting infinite lattice sums with the periodic fast multipole method

scientific article published in August 2004

Revisiting the nonlinear optical properties of polybutatriene and polydiacetylene with density functional theory

Robust formulation of Wick’s theorem for computing matrix elements between Hartree–Fock–Bogoliubov wavefunctions

scientific article published in 2023

Role of nonlocal exchange in molecular crystals: the case of two proton-ordered phases of ice

scientific article published on 03 May 2011

Role of sp3 carbon and 7-membered rings in fullerene annealing and fragmentation

scientific article published in Nature

Rotational Rehybridization and the High Temperature Phase of UC2 ⬇️

scientific article published on November 13, 2012

Scalar relativistic all-electron density functional calculations on periodic systems

scientific article published on 01 February 2005

Scaling down the Perdew-Zunger self-interaction correction in many-electron regions

scientific article published on 01 March 2006

Scratching the surface of buckminsterfullerene: the barriers for Stone-Wales transformation through symmetric and asymmetric transition states

scientific article published on 01 May 2003

Screened exchange hybrid density-functional study of the work function of pristine and doped single-walled carbon nanotubes

scientific article published on 01 January 2006

Screened hybrid and DFT +Ustudies of the structural, electronic, and optical properties of U3O8

scientific article published on November 26, 2012

Screened hybrid density functionals for solid-state chemistry and physics

scientific article published on 5 November 2008

Self-consistent effective local potentials

scientific article published on 01 August 2007

Self-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybridization

scientific article published on September 2008

Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence

article

Seniority and orbital symmetry as tools for establishing a full configuration interaction hierarchy ⬇️

scientific article published on July 28, 2011

Seniority number description of potential energy surfaces: Symmetric dissociation of water, N2, C2, and Be2

scientific article published on 01 September 2015

Seniority zero pair coupled cluster doubles theory

scientific article published on 01 June 2014

Seniority-based coupled cluster theory ⬇️

scientific article published on 01 December 2014

Singlet-paired coupled cluster theory for open shells

scientific article published on 01 June 2016

Solutions of the Two-Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms ⬇️

Space group symmetry applied to SCF calculations with periodic boundary conditions and Gaussian orbitals

scientific article published in September 2013

Spin polynomial similarity transformation for repulsive Hamiltonians: interpolating between coupled cluster and spin-projected unrestricted Hartree-Fock

scientific article published on 01 August 2017

Spurious fractional charge on dissociated atoms: pervasive and resilient self-interaction error of common density functionals

scientific article published on 01 November 2006

Stability of hemi-bonded vs proton-transferred structures of (H2O)2(+), (H2S)2(+), and (H2Se)2(+) studied with projected Hartree-Fock methods

scientific article published on 28 January 2014

Strong correlations via constrained-pairing mean-field theory

scientific article published on 01 September 2009

Structure and Magnetic Properties of Nitroxide Molecular Crystals by Density Functional Calculations Employing Periodic Boundary Conditions ⬇️

scientific article published on 01 January 2002

Structure and conformational behavior of biopolymers by density functional calculations employing periodic boundary conditions. I. The case of polyglycine, polyalanine, and poly-alpha-aminoisobutyric acid in vacuo

scientific article published in April 2001

Surface enhanced Raman optical activity of molecules on orientationally averaged substrates: theory of electromagnetic effects

scientific article published on 01 September 2006

Synergy between pair coupled cluster doubles and pair density functional theory

scientific article published on 01 January 2015

TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids

article

Tensor-structured coupled cluster theory.

scientific article

Testing density functionals for structural phase transitions of solids under pressure: Si, SiO2, and Zr

article

Tests of a ladder of density functionals for bulk solids and surfaces

scientific article published on 13 February 2004

Tests of functionals for systems with fractional electron number

scientific article published on 01 April 2007

The anharmonic force fields of HOF and F2O

The closed‐shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results

article

The dipole moment of carbon monoxide

The dipole polarizability of Li−

The effective local potential method: implementation for molecules and relation to approximate optimized effective potential techniques

scientific article

The elusive signature of CH5 +

scientific article published in Nature

The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach

scientific article

The importance of middle-range Hartree-Fock-type exchange for hybrid density functionals

scientific article published on 01 December 2007

The infrared spectrum of water. Basis set dependence at the single and double excitation coupled cluster (CCSD) level of theory

article published in 1988

The role of the reference state in long-range random phase approximation correlation

scientific article

The two pillars: density and spin-density functional theories

scientific article published on 4 December 2015

The vibrational frequencies of ozone

article

Theoretical evidence for a c60 "window" mechanism

scientific article

Theoretical investigations of molecules composed only of fluorine, oxygen and nitrogen: determination of the equilibrium structures of FOOF, (NO)2 and FNNF and the transition state structure for FNNF cis-trans isomerization

Theoretical nitrogen NMR chemical shifts in octahedral boron nitride cages

scientific article published on 01 September 2006

Theoretical predictions for a two-dimensional rhombohedral phase of solid C60

scientific article published on 01 January 1995

Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional

scientific article published on 01 July 2006

Theoretical study of the electronic properties of narrow single-walled carbon nanotubes: beyond the local density approximation

scientific article published on 01 December 2004

Thermochemistry of fluorinated single wall carbon nanotubes

scientific article published in December 2001

Thermofield Theory for Finite-Temperature Coupled Cluster

scientific article published on 07 October 2019

Thermofield theory for finite-temperature quantum chemistry

scientific article published on 01 April 2019

Tight-binding molecular dynamics simulations of fullerene annealing and fragmentation

scientific article published on 01 January 1994

Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods

Understanding and correcting the self-interaction error in the electrical response of hydrogen chains

scientific article published on 20 June 2008

Understanding band gaps of solids in generalized Kohn-Sham theory

scientific article published on 6 March 2017

Update to Our Reader, Reviewer, and Author Communities-April 2020

scientific article published on 22 April 2020

Update to Our Reader, Reviewer, and Author Communities-April 2020

scientific article published on 23 April 2020

Uranium stabilization of c28: a tetravalent fullerene

scientific article

Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction ⬇️

scientific article published in March 2016

Van der Waals coefficients beyond the classical shell model

scientific article published in January 2015

Wave function methods for canonical ensemble thermal averages in correlated many-fermion systems

scientific article published on 01 September 2020

Why are time-dependent density functional theory excitations in solids equal to band structure energy gaps for semilocal functionals, and how does nonlocal Hartree-Fock-type exchange introduce excitonic effects?

scientific article published in July 2008

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