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List of works by Eberhard K. U. Gross

42214 layered Fe-based superconductors: Anab initiostudy of their structural, magnetic, and electronic properties

scholarly article by F. Bucci et al published 25 January 2016 in Physical Review B

A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems.

scientific article

Ab InitioDescription of High-Temperature Superconductivity in Dense Molecular Hydrogen

scientific article published in Physical Review Letters

Ab initio study of doping effects in the 42214 compounds: A new family of layered iron-based superconductors

scholarly article by F. Bucci et al published 12 January 2017 in Physical Review B

Ab initioangle- and energy-resolved photoelectron spectroscopy with time-dependent density-functional theory

Ab initioprediction of pressure-induced superconductivity in potassium

scholarly article by A. Sanna et al published 17 April 2006 in Physical Review B

Ab initiotheory of iron-based superconductors

scholarly article by F. Essenberger et al published 1 July 2016 in Physical Review B

Ab initiotheory of superconductivity in a magnetic field. I. Spin density functional theory for superconductors and Eliashberg equations ⬇️

scholarly article by A. Linscheid et al published 8 July 2015 in Physical Review B

Ab initiotheory of superconductivity in a magnetic field. II. Numerical solution ⬇️

scholarly article by A. Linscheid et al published 8 July 2015 in Physical Review B

Ab initiotheory of superconductivity. I. Density functional formalism and approximate functionals

scholarly article by M. Lüders et al published 29 July 2005 in Physical Review B

Ab initiotheory of superconductivity. II. Application to elemental metals

scholarly article by M. A. L. Marques et al published 29 July 2005 in Physical Review B

Ab-initio Computation of Superconducting Properties of Elemental Superconductors and MgB2

scholarly article by A. Continenza et al published 15 September 2005 in Journal of Superconductivity and Novel Magnetism

Acceleration of quantum optimal control theory algorithms with mixing strategies.

scientific article published on 15 May 2009

Accurate solution of the Thomas-Fermi-Dirac-Weizs�cker variational equations for the case of neutral atoms and positive ions

Adiabatic Connection and the Kohn-Sham Variety of Potential-Functional Theory.

scientific article published in April 2009

Adiabatic approximation in nonperturbative time-dependent density-functional theory.

scientific article published on 18 April 2008

Almost exact exchange at almost no computational cost in electronic structure

article by Peter Elliott et al published 27 August 2015 in Physical Review A

An efficient algorithm for time propagation as applied to linearized augmented plane wave method

An exact factorization perspective on quantum interferences in nonadiabatic dynamics ⬇️

scientific article published in July 2016

Anisotropic gap of superconductingCaC6: A first-principles density functional calculation

scholarly article by A. Sanna et al published 30 January 2007 in Physical Review B

Asymptotic Properties of the Optimized Effective Potential

Back to the Ground-State: Electron Gas

Basics

Bootstrap Approximation for the Exchange-Correlation Kernel of Time-Dependent Density-Functional Theory ⬇️

scientific article published on October 25, 2011

Bound states in time-dependent quantum transport: oscillations and memory effects in current and density.

scientific article

Chapter 10 Time-dependent transport phenomena

Classical nuclear motion coupled to electronic non-adiabatic transitions ⬇️

scientific article published in December 2014

Coherent quantum switch driven by optimized laser pulses

Comment on “Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme”

scientific article published in Physical Review Letters

Comparative study of many-body perturbation theory and time-dependent density functional theory in the out-of-equilibrium Anderson model

article

Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory

scholarly article in Physical Review B, vol. 76 no. 10, September 2007

Controlling the dynamics of many-electron systems from first principles: a combination of optimal control and time-dependent density-functional theory.

scientific article published on 12 October 2012

Correlated electron-nuclear dynamics: exact factorization of the molecular wavefunction.

scientific article

Correlation effects in bistability at the nanoscale: Steady state and beyond

article

Correlation effects on the third-frequency-moment sum rule of electron liquids

scientific article published on 01 February 1987

Correlation energy of finite two-dimensional systems: Toward nonempirical and universal modeling

scholarly article in Physical Review B, vol. 79 no. 8, February 2009

Coupled-Trajectory Quantum-Classical Approach to Electronic Decoherence in Nonadiabatic Processes. ⬇️

scientific article published on 10 August 2015

Current density functional theory of spontaneously magnetised solids

Density functional theory for superconductors

scholarly article by N. N. Lathiotakis et al published 2004 in International Journal of Quantum Chemistry

Density functional theory for superconductors

scholarly article by Walter Kohn et al published 19 June 2009 in International Journal of Quantum Chemistry

Density-Functional Theory for Superconductors

scientific article published in Physical Review Letters

Density-Functional Theory for Time-Dependent Systems

scientific article

Density-functional theory for ensembles of fractionally occupied states. I. Basic formalism

scientific article published on 01 April 1988

Density-functional theory for ensembles of fractionally occupied states. II. Application to the He atom

scientific article published on 01 April 1988

Density-functional theory of the superconducting state

scholarly article by Eberhard K. U. Gross & Stefan Kurth published 1991 in International Journal of Quantum Chemistry

Density-functional theory using an optimized exchange-correlation potential

Density-matrix-power functional: Performance for finite systems and the homogeneous electron gas

Discontinuities of the Chemical Potential in Reduced Density Matrix Functional Theory

article by N. N. Lathiotakis et al published April 2010 in Zeitschrift fuer Physikalische Chemie

Discontinuities of the exchange-correlation kernel and charge-transfer excitations in time-dependent density-functional theory

Discontinuity of the chemical potential in reduced-density-matrix-functional theory

article by Nicole Helbig et al published March 2007 in Europhysics Letters

Discontinuity of the chemical potential in reduced-density-matrix-functional theory for open-shell systems

article

Discontinuous functional for linear-response time-dependent density-functional theory: The exact-exchange kernel and approximate forms

article

Discrete peaks in above-threshold double-ionization spectra

Double-pole approximation in time-dependent density functional theory

article

Dynamical Steps that Bridge Piecewise Adiabatic Shapes in the Exact Time-Dependent Potential Energy Surface

scientific article published in Physical Review Letters

Effect of discontinuities in Kohn-Sham-based chemical reactivity theory ⬇️

scientific article published on March 21, 2012

Electromagnetic potential in Thomas-Fermi-Dirac atoms

Electron localization function for two-dimensional systems

scholarly article in Physical Review B, vol. 77 no. 11, March 2008

Electron-nuclear wave-packet dynamics through a conical intersection.

scientific article published in February 2017

Electron-phonon interaction and superconductivity in metallic molecular hydrogen. I. Electronic and dynamical properties under pressure

scholarly article by P. Cudazzo et al published 2 April 2010 in Physical Review B

Electronic Flux Density beyond the Born–Oppenheimer Approximation

article

Electronic Schrödinger equation with nonclassical nuclei

Electronic Structure via Potential Functional Approximations

scientific article published in Physical Review Letters

Electronic exchange in quantum rings: Beyond the local-density approximation

scholarly article in Physical Review B, vol. 79 no. 12, March 2009

Electronic non-adiabatic states: towards a density functional theory beyond the Born-Oppenheimer approximation

scientific article published on 10 February 2014

Electronic, vibrational, and superconducting properties ofCaBeSi: First-principles calculations

article

Enhancing and controlling single-atom high-harmonic generation spectra: a time-dependent density-functional scheme

Ensemble-Density functional theory for excited states

Ensemble-Hartree–Fock scheme for excited states. The optimized effective potential method

Exact Conditions in Finite-Temperature Density-Functional Theory

scientific article published in Physical Review Letters

Exact Coulomb cutoff technique for supercell calculations

scholarly article in Physical Review B, vol. 73 no. 20, May 2006

Exact Factorization of the Time-Dependent Electron-Nuclear Wave Function ⬇️

scientific article published on September 15, 2010

Exact Factorization-Based Density Functional Theory of Electrons and Nuclei ⬇️

scientific article published on 4 November 2016

Exact Single-Electron Approach to the Dynamics of Molecules in Strong Laser Fields ⬇️

scientific article published on 17 April 2017

Exchange-correlation orbital functionals in current-density functional theory: Application to a quantum dot in magnetic fields

scholarly article in Physical Review B, vol. 77 no. 24, June 2008

Exchange-energy functionals for finite two-dimensional systems

scholarly article in Physical Review B, vol. 76 no. 23, December 2007

Excitons in Organics Using Time-Dependent Density Functional Theory: PPV, Pentacene, and Picene

scientific article published on 24 March 2015

Extended Thomas-Fermi approach to diatomic systems

Femtosecond laser pulse shaping for enhanced ionization

First-Principles Calculation of the Real-Space Order Parameter and Condensation Energy Density in Phonon-Mediated Superconductors

scientific article published in Physical Review Letters

First-principles study of rare-earth-doped superconducting CaFe2As2 ⬇️

scholarly article by A. Sanna et al published 9 July 2012 in Physical Review B

Frequency-dependent linear response of superconducting systems

article

Functionals of fractional form in variational scattering theory

Gaussian approximations for the exchange-energy functional of current-carrying states: Applications to two-dimensional systems

article

Gradient expansion of the Coulomb exchange energy

How to represent crystal structures for machine learning: Towards fast prediction of electronic properties

scholarly article by K. T. Schütt et al published 21 May 2014 in Physical Review B

Intense-Field Double Ionization of Helium: Identifying the Mechanism

scientific article published in Physical Review Letters

Ionization potentials and electron affinities from reduced-density-matrix functional theory

Is the molecular Berry phase an artifact of the Born-Oppenheimer approximation? ⬇️

scientific article published on 30 December 2014

L10 Stacked Binaries as Candidates for Hard-Magnets: FePt, MnAl and MnGa

Laser-induced demagnetization at ultrashort time scales: predictions of TDDFT.

scientific article published in October 2015

Laser-induced electron localization in H₂⁺: mixed quantum-classical dynamics based on the exact time-dependent potential energy surface.

scientific article published on 15 October 2015

Local Density-Functional Theory of Frequency-Dependent Linear Response

scientific article published in Physical Review Letters

Local Measurement of the Eliashberg Function of Pb Islands: Enhancement of Electron-Phonon Coupling by Quantum Well States ⬇️

scientific article published in Physical Review Letters

Local density-functional theory of frequency-dependent linear response

scientific article published in Physical Review Letters

Magnetism inCeFeAsO1−xFxandLaFeAsO1−xFxfrom first principles

scholarly article in Physical Review B, vol. 80 no. 18, November 2009

Magnon spectrum of transition-metal oxides: Calculations including long-range magnetic interactions using theLSDA+Umethod

article

Many-body Green's function theory of electrons and nuclei beyond the Born-Oppenheimer approximation

scientific article

Minimization procedure in reduced density matrix functional theory by means of an effective noninteracting system

Mixed quantum-classical dynamics from the exact decomposition of electron-nuclear motion ⬇️

article

Mixed quantum-classical dynamics on the exact time-dependent potential energy surface: a fresh look at non-adiabatic processes

article

Molecular excitation energies from time-dependent density functional theory

Molecular geometric phase from the exact electron-nuclear factorization ⬇️

Multi-state impact parameter approximation for many particle excitations in atomic collisions; Total cross sections for Na-Ne and N-Ne

Multiband superconductivity in Pb, H under pressure and CaBeSi from ab initio calculations.

scientific article published on 31 March 2009

Multicomponent Density-Functional Theory

Multicomponent Density-Functional Theory for Electrons and Nuclei

scientific article published in Physical Review Letters

Multicomponent density-functional theory for electrons and nuclei

article

Multicomponent density-functional theory for time-dependent systems

Multiplicity of solutions toGW-type approximations

article

Noncollinear spin-spiral phase for the uniform electron gas within reduced-density-matrix-functional theory

scholarly article in Physical Review B, vol. 81 no. 2, January 2010

Nuclear velocity perturbation theory for vibrational circular dichroism: An approach based on the exact factorization of the electron-nuclear wave function ⬇️

scientific article published in August 2015

Open shells in reduced-density-matrix-functional theory

Optical response of extended systems using time-dependent density functional theory.

scientific article published in January 2014

Optimal Control of Quantum Rings by Terahertz Laser Pulses

scientific article published in Physical Review Letters

Optimal control of charge transfer

Optimal control of strong-field ionization with time-dependent density-functional theory

Optimal control of time-dependent targets

Optimal laser control of double quantum dots

scholarly article in Physical Review B, vol. 77 no. 8, February 2008

Optimization schemes for selective molecular cleavage with tailored ultrashort laser pulses

Optimized effective potential method in current-spin-density-functional theory

article

Orbital currents in the Colle-Salvetti correlation energy functional and the degeneracy problem.

scientific article published in September 2007

Paramagnons in FeSe close to a magnetic quantum phase transition: Ab initio study

scholarly article in Physical Review B, vol. 86 no. 6, August 2012

Performance of one-body reduced density-matrix functionals for the homogeneous electron gas

article by N. N. Lathiotakis et al published 21 May 2007 in Physical Review B

Phononic self-energy effects and superconductivity in CaC6

scholarly article by A. Sanna et al published 14 May 2012 in Physical Review B

Potential functionals versus density functionals

article

Publisher’s Note:Ab initioDescription of High-Temperature Superconductivity in Dense Molecular Hydrogen [Phys. Rev. Lett.100, 257001 (2008)]

scientific article published in Physical Review Letters

Rayleigh-Ritz variational principle for ensembles of fractionally occupied states

scientific article published on 01 April 1988

Rebuttal to the "Comment on Electromagnetic potential in Thomas-Fermi-Dirac atoms"

article published in 1981

Reduced density matrix functional for many-electron systems

article

Reduced-density-matrix-functional theory at finite temperature: Theoretical foundations

Relativistic gradient expansion of the kinetic energy density

article published in 1981

Relativistic theory of superconductivity

scholarly article by K. Capelle & Eberhard K. U. Gross published February 1995 in Physics Letters

Resonant inelastic soft x-ray scattering of Be chalcogenides

scholarly article in Physical Review B, vol. 73 no. 11, March 2006

Response to “Comment on ‘Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction”' [J. Chem. Phys. 139, 087101 (2013)]

article

Reversible Formation of 2D Electron Gas at the LaFeO3 /SrTiO3 Interface via Control of Oxygen Vacancies

Semiclassical analysis of the electron-nuclear coupling in electronic non-adiabatic processes

article

Spectral Density and Metal-Insulator Phase Transition in Mott Insulators within Reduced Density Matrix Functional Theory

scientific article published in Physical Review Letters

Spectrum for nonmagnetic mott insulators from power functional within reduced density matrix functional theory

scientific article published on 5 October 2015

Static and dynamical susceptibility of LaO1−xFxFeAs

scholarly article in Physical Review B, vol. 81 no. 10, March 2010

Superconducting pairing mediated by spin fluctuations from first principles ⬇️

scholarly article by F. Essenberger et al published 1 December 2014 in Physical Review B

Superconducting properties of MgB2 from first principles

scholarly article by Andrea Floris et al published June 2007 in Physica C

Superconducting properties of MgB2 from first principles.

scientific article published on 25 January 2005

Superconductivity in Lithium, Potassium, and Aluminum under Extreme Pressure: A First-Principles Study

scientific article published in Physical Review Letters

Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure ⬇️

scholarly article by José A. Flores-Livas et al published 26 January 2016 in Physical Review B

Surface hopping in laser-driven molecular dynamics

article

Swift thermal steering of domain walls in ferromagnetic MnBi stripes. ⬇️

scientific article

The exact forces on classical nuclei in non-adiabatic charge transfer ⬇️

article

The role of bound states in time-dependent quantum transport

article by E. Khosravi et al published November 2008 in Applied Physics A

Theoretical investigation of optical conductivity in Ba(Fe1−xCox)2As2

scholarly article in Physical Review B, vol. 83 no. 5, February 2011

Theory of relativistic effects in superconductors

scholarly article by M. Marques et al published May 1999 in Physica C

Thermal conductivity in PbTe from first principles ⬇️

article by A. H. Romero et al published 29 June 2015 in Physical Review B

Thomas-Fermi approach to diatomic quasimolecules: Correlation diagrams for neutral, heteronuclear systems

article

Thomas-Fermi approach to diatomic systems. I. Solution of the Thomas-Fermi and Thomas-Fermi-Dirac-Weizsäcker equations

Thomas-Fermi approach to diatomic systems. II. Correlation diagrams for N-N and Ne-Ne

article

Thomas-Fermi potentials for quasimolecular collision processes

Time-Dependent Density-Functional Theory for Superconductors

scientific article

Time-Dependent Optimized Effective Potential

scientific article published in Physical Review Letters

Time-Dependent Transport Through Single Molecules: Nonequilibrium Green’s Functions

scientific article published in 2006

Time-dependent approach to electron pumping in open quantum systems

scholarly article in Physical Review B, vol. 77 no. 7, February 2008

Time-dependent density functional theory.

scientific article

Time-dependent density functional theory: past, present, and future.

scientific article

Time-dependent density-functional and reduced density-matrix methods for few electrons: Exact versus adiabatic approximations

article

Time-dependent density-functional theory

1990 scientific article in Advances in Quantum Chemistry

Time-dependent electron localization function

article published in 2005

Time-dependent electron localization functions for coupled nuclear-electronic motion

Time-dependent natural orbitals and occupation numbers

article published in 2010

Time-dependent quantum transport: A practical scheme using density functional theory

scholarly article in Physical Review B, vol. 72 no. 3, July 2005

Time-dependent variational approach to molecules in strong laser fields

article

Towards Time-Dependent Density-Functional Theory for Molecules in Strong Laser Pulses

scientific article published in 2003

Transport properties of chrysazine-type molecules

Transverse Spin-Gradient Functional for Noncollinear Spin-Density-Functional Theory ⬇️

scientific article published on October 8, 2013

Two-band superconductivity in Pb from ab initio calculations

scholarly article by Andrea Floris et al published 9 February 2007 in Physical Review B

Ultrafast demagnetization in bulk versus thin films: an ab initio study.

scientific article published on 25 April 2017

Ultrafast laser induced local magnetization dynamics in Heusler compounds

scientific article

Understanding band gaps of solids in generalized Kohn-Sham theory

scientific article published on 6 March 2017

Vibrational properties of MnO and NiO from DFT+U-based density functional perturbation theory

article

Virial theorem and exact properties of density functionals for periodic systems ⬇️

scholarly article in Physical Review B, vol. 89 no. 22, June 2014

XMCD Analysis Beyond Standard Procedures

article by H. Wende et al published 2007 in AIP Conference Proceedings

Zeros of the Frequency-Dependent Linear Density Response

scientific article published in Physical Review Letters

octopus: a tool for the application of time-dependent density functional theory ⬇️

2006 scientific article

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