List of works - Edward F. Valeev

(1,2-Diaminoethane-1,2-diyl)bis(N-methylpyridinium) Salts as a Prospective Platform for Designing Recyclable Prolinamide-Based Organocatalysts

scientific article

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

scientific article published in April 2017

A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions ⬇️

scientific article

Adaptive Steered Molecular Dynamics of the Long-Distance Unfolding of Neuropeptide Y.

scientific article

Analysis of the errors in explicitly correlated electronic structure theory

scientific article published on 10 June 2005

Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure

scientific article published on 4 December 2013

CoNST: Code Generator for Sparse Tensor Networks

scientific article published on 17 August 2024

Combined Relativistic Ab Initio Multireference and Experimental Study of the Electronic Structure of Terbium Luminescent Compound

scientific article published on 23 December 2019

Comment on "A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions" [J. Chem. Phys. 142, 154106 (2015)]

scientific article published on 01 September 2020

Communication: Explicitly correlated formalism for second-order single-particle Green's function

scientific article published in September 2017

Communication: stochastic evaluation of explicitly correlated second-order many-body perturbation energy

scientific article

Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: application to H2O, N2H+, NO2+, and C2H2.

scientific article published on December 2010

Computing many-body wave functions with guaranteed precision: the first-order Møller-Plesset wave function for the ground state of helium atom

scientific article published in September 2012

Computing molecular correlation energies with guaranteed precision

scientific article published in September 2013

Developing a Computational Chemistry Framework for the Exascale Era

scientific article

Direct determination of optimal pair-natural orbitals in a real-space representation: The second-order Moller-Plesset energy

scientific article published on 01 February 2020

Efficient Four-Component Dirac–Coulomb–Gaunt Hartree–Fock in the Pauli Spinor Representation

scientific article published on 24 May 2021

Efficient evaluation of exact exchange for periodic systems via concentric atomic density fitting

scientific article published on 01 September 2020

Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations

article

Explicitly Correlated R12/F12 Methods for Electronic Structure ⬇️

scientific article published on December 16, 2011

Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12).

scientific article published in August 2017

Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms

scientific article published on 01 September 2020

Explicitly correlated renormalized second-order Green's function for accurate ionization potentials of closed-shell molecules

scientific article published on 01 June 2019

Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context

scientific article published in May 2016

Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple

scientific article

Hybrid one-electron/many-electron methods for ionized states of molecular clusters ⬇️

scientific article published on May 4, 2012

Low-order tensor approximations for electronic wave functions: Hartree–Fock method with guaranteed precision ⬇️

scientific article published on March 14, 2011

MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation

scientific article

Many-Body Quantum Chemistry on Massively Parallel Computers

scientific article published on 11 December 2020

Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework

scientific article published on 14 December 2016

Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure

scientific article published on 01 July 2020

Monte Carlo explicitly correlated second-order many-body perturbation theory

scientific article published in October 2016

Optimized Pair Natural Orbitals for the Coupled Cluster Methods

scientific article published on 27 August 2018

Perturbative correction for the basis set incompleteness error of complete-active-space self-consistent field ⬇️

scientific article published on November 7, 2010

Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set Assessment

scientific article published on 29 August 2012

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

scientific article

Psi4: an open-source ab initio electronic structure program

article

Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits

scientific article published in 2022

Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods?

scientific article

Robust Approximation of Tensor Networks: Application to Grid-Free Tensor Factorization of the Coulomb Interaction

scientific article published on 29 March 2021

Robust Pipek–Mezey Orbital Localization in Periodic Solids

scientific article published on 05 November 2021

Scalar relativistic explicitly correlated R12 methods

scientific article

Semi-exact concentric atomic density fitting: reduced cost and increased accuracy compared to standard density fitting

scientific article

Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

scientific article published on January 2016

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals

scientific article published on July 2015

SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory

scientific article published on March 2016

SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals

scientific article published on April 2016

SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals

scientific article

State-Averaged Pair Natural Orbitals for Excited States: A Route toward Efficient Equation of Motion Coupled-Cluster

scientific article published on 18 October 2018

Toward the Minimal Floating Operation Count Cholesky Decomposition of Electron Repulsion Integrals

scientific article published in 2021

Universal perturbative explicitly correlated basis set incompleteness correction

scientific article

List of works by Edward F. Valeev

(1,2-Diaminoethane-1,2-diyl)bis(N-methylpyridinium) Salts as a Prospective Platform for Designing Recyclable Prolinamide-Based Organocatalysts

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions ⬇️

Adaptive Steered Molecular Dynamics of the Long-Distance Unfolding of Neuropeptide Y.

Analysis of the errors in explicitly correlated electronic structure theory

Assessment of Perturbative Explicitly Correlated Methods for Prototypes of Multiconfiguration Electronic Structure

CoNST: Code Generator for Sparse Tensor Networks

Combined Relativistic Ab Initio Multireference and Experimental Study of the Electronic Structure of Terbium Luminescent Compound

Comment on "A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions" [J. Chem. Phys. 142, 154106 (2015)]

Communication: Explicitly correlated formalism for second-order single-particle Green's function

Communication: stochastic evaluation of explicitly correlated second-order many-body perturbation energy

Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: application to H2O, N2H+, NO2+, and C2H2.

Computing many-body wave functions with guaranteed precision: the first-order Møller-Plesset wave function for the ground state of helium atom

Computing molecular correlation energies with guaranteed precision

Developing a Computational Chemistry Framework for the Exascale Era

Direct determination of optimal pair-natural orbitals in a real-space representation: The second-order Moller-Plesset energy

Efficient Four-Component Dirac–Coulomb–Gaunt Hartree–Fock in the Pauli Spinor Representation

Efficient evaluation of exact exchange for periodic systems via concentric atomic density fitting

Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations

Explicitly Correlated R12/F12 Methods for Electronic Structure ⬇️

Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12).

Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms

Explicitly correlated renormalized second-order Green's function for accurate ionization potentials of closed-shell molecules

Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context

Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple

Hybrid one-electron/many-electron methods for ionized states of molecular clusters ⬇️

Low-order tensor approximations for electronic wave functions: Hartree–Fock method with guaranteed precision ⬇️

MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation

Many-Body Quantum Chemistry on Massively Parallel Computers

Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework

Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure

Monte Carlo explicitly correlated second-order many-body perturbation theory

Optimized Pair Natural Orbitals for the Coupled Cluster Methods

Perturbative correction for the basis set incompleteness error of complete-active-space self-consistent field ⬇️

Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set Assessment

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

Psi4: an open-source ab initio electronic structure program

Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits

Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods?

Robust Approximation of Tensor Networks: Application to Grid-Free Tensor Factorization of the Coulomb Interaction

Robust Pipek–Mezey Orbital Localization in Periodic Solids

Scalar relativistic explicitly correlated R12 methods

Semi-exact concentric atomic density fitting: reduced cost and increased accuracy compared to standard density fitting

Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals

SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory

SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals

SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals

State-Averaged Pair Natural Orbitals for Excited States: A Route toward Efficient Equation of Motion Coupled-Cluster

Toward the Minimal Floating Operation Count Cholesky Decomposition of Electron Repulsion Integrals

Universal perturbative explicitly correlated basis set incompleteness correction