Zur Quantentheorie der Molekeln
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January 1927
ELF: The Electron Localization Function
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September 1997
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July 2005
A Primer in Density Functional Theory
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January 2003
Density Functional Theory
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January 1990
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February 1967
Dense plasma equation of state model
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January 1994
Self-consistent schemes for the calculation of ionic structures and populations in dense plasmas
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Kohn–Sham orbitals and orbital energies: fictitious constructs but good approximations all the same
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May 2002
Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso
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Wide ranging equation of state with Tartarus: A hybrid Green’s function/orbital based average atom code
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February 2019
Equation of state, occupation probabilities and conductivities in the average atom Purgatorio code
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May 2007
A simple method for determining the ionic structure of warm dense matter
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March 2014
A plea for a reexamination of ionization potential depression measurements
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September 2014
Continuum lowering – A new perspective
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Optical properties of plasmas based on an average-atom model
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May 2006
The use of B-splines for calculating the electronic properties of atoms in plasmas
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May 2006
Purgatorio—a new implementation of the Inferno algorithm
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May 2006
The uniform electron gas at warm dense matter conditions
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May 2018
Recent developments in libxc — A comprehensive library of functionals for density functional theory
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January 2018
The calculation of atomic fields
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January 1927
Confirmation of the PPLB Derivative Discontinuity: Exact Chemical Potential at Finite Temperatures of a Model System
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November 2020
From Kohn–Sham to Many-Electron Energies via Step Structures in the Exchange-Correlation Potential
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February 2021
Challenges for Density Functional Theory
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What Do the Kohn−Sham Orbitals and Eigenvalues Mean?
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April 1999
Melting of iron at the physical conditions of the Earth's core
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January 2004
Ramp compression of diamond to five terapascals
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July 2014
Inertial-confinement fusion with lasers
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May 2016
One-electron self-interaction and the asymptotics of the Kohn–Sham potential: an impaired relation
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January 2014
Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential: three related yet inequivalent properties of the exact density functional
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January 2020
Improving the exchange and correlation potential in density-functional approximations through constraints
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January 2020
Constraining the interior of extrasolar giant planets with the tidal Love number k 2 using the example of HAT-P-13b
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February 2012
Jacob’s ladder of density functional approximations for the exchange-correlation energy
conference
January 2001
The physics basis for ignition using indirect-drive targets on the National Ignition Facility
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February 2004
Lowering of the Ionization Energy for a Plasma in Thermodynamic Equilibrium
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January 1963
Improving the orbital-free density functional theory description of covalent materials
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January 2005
Pulsed-power-driven high energy density physics and inertial confinement fusion research
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May 2005
Many-electron self-interaction error in approximate density functionals
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November 2006
The National Ignition Facility: Ushering in a new age for high energy density science
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April 2009
Equation of state, transport coefficients, and stopping power of dense plasmas from the average-atom model self-consistent approach for astrophysical and laboratory plasmas
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May 2010
Cell model of hydrogen liquid at megabar pressures
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March 2011
Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory
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May 2012
Perspective on density functional theory
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April 2012
Constraining density functional approximations to yield self-interaction free potentials
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June 2012
The flexible nature of exchange, correlation, and Hartree physics: Resolving “delocalization” errors in a “correlation free” density functional
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January 2013
A self-interaction-free local hybrid functional: Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues
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May 2014
Communication: Self-interaction correction with unitary invariance in density functional theory
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March 2014
Perspective: Kohn-Sham density functional theory descending a staircase
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October 2016
Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF
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February 2018
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction
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December 2019
Ab initio simulation of warm dense matter
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April 2020
Thomas–Fermi‐like and average atom models for dense and hot matter
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March 1996
Liquid metallic hydrogen and the structure of brown dwarfs and giant planets
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May 1997
PyFLOSIC: Python-based Fermi–Löwdin orbital self-interaction correction
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August 2020
Understanding band gaps of solids in generalized Kohn–Sham theory
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March 2017
Two avenues to self-interaction correction within Kohn—Sham theory: unitary invariance is the shortcut
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May 2003
Finite temperature scaling in density functional theory
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November 2015
Lowering of Ionization Potentials in Plasmas
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April 1966
Cooling Sequences and Color‐Magnitude Diagrams for Cool White Dwarfs with Hydrogen Atmospheres
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November 2000
THERMAL EVOLUTION AND STRUCTURE MODELS OF THE TRANSITING SUPER-EARTH GJ 1214b
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April 2011
Exchange and correlation potentials for finite temperature quantum calculations at intermediate degeneracies
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February 1981
Liquid metals and plasmas as nucleus-electron mixtures
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June 1985
A local exchange-correlation potential for the spin polarized case. i
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July 1972
Solar neutrinos
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January 2001
Thermodynamics of hot dense H-plasmas: path integral Monte Carlo simulations and analytical approximations
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May 2001
Matter under extreme conditions experiments at the Linac Coherent Light Source
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April 2016
The optimized effective potential with finite temperature
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April 2006
Designing meaningful density functional theory calculations in materials science—a primer
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November 2004
Dynamic structure factor in warm dense beryllium
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May 2012
Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction
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October 2019
Structural properties of warm dense matter
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April 2010
The Physics of Inertial Fusion
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January 2004
Electronic non-adiabatic states: towards a density functional theory beyond the Born–Oppenheimer approximation
Gidopoulos, Nikitas I.; Gross, E. K. U.
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011
https://doi.org/10.1098/rsta.2013.0059
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March 2014
Density functional theory in the solid state
Hasnip, Philip J.; Refson, Keith; Probert, Matt I. J.
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011
https://doi.org/10.1098/rsta.2013.0270
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March 2014
Inhomogeneous Electron Gas
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November 1964
Thermal Properties of the Inhomogeneous Electron Gas
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March 1965
Self-Consistent Equations Including Exchange and Correlation Effects
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November 1965
On the Constitution of Metallic Sodium
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May 1933
On the Constitution of Metallic Sodium. II
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September 1934
The Thomas-Fermi Method for Metals
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April 1935
Equations of State of Elements Based on the Generalized Fermi-Thomas Theory
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May 1949
Atomic Energy Levels for the Thomas-Fermi and Thomas-Fermi-Dirac Potential
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July 1955
Exchange-correlation potential for inhomogeneous electron systems at finite temperatures
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December 1980
Density-functional theory of hydrogen plasmas
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October 1982
Exact differential equation for the density and ionization energy of a many-particle system
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November 1984
Electron-ion correlation potentials in the density-functional theory of H and He plasmas
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January 1990
Photoabsorption in hot plasmas based on the ion-sphere and ion-correlation models
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March 1991
Relativistic Hartree-Fock-Slater Calculations for Arbitrary Temperature and Matter Density
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March 1972
Local-density-functional calculations of the energy of atoms
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January 1997
Continuum discretization in a basis of transformed harmonic-oscillator states
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April 2001
Continuum discretization using orthogonal polynomials
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May 2003
Fractional occupation in Kohn-Sham density-functional theory and the treatment of non-pure-state v -representable densities
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September 2009
Ensemble v -representable ab initio density-functional calculation of energy and spin in atoms: A test of exchange-correlation approximations
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October 2010
Higher ionization energies of atoms in density-functional theory
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October 2013
Full self-consistency in the Fermi-orbital self-interaction correction
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May 2017
Transition to metallization in warm dense helium-hydrogen mixtures using stochastic density functional theory within the Kubo-Greenwood formalism
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November 2019
Influence of finite temperature exchange-correlation effects in hydrogen
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May 2020
Accelerating finite-temperature Kohn-Sham density functional theory with deep neural networks
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July 2021
Self-consistent field model for condensed matter
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December 1979
Self-interaction correction to density-functional approximations for many-electron systems
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May 1981
Beyond the local-density approximation in calculations of ground-state electronic properties
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August 1983
Accurate and simple analytic representation of the electron-gas correlation energy
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June 1992
Comment on “Significance of the highest occupied Kohn-Sham eigenvalue”
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December 1997
Trends in the properties and structures of the simple metals from a universal local pseudopotential
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January 1999
Spin-polarized electron liquid at arbitrary temperatures: Exchange-correlation energies, electron-distribution functions, and the static response functions
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December 2000
Density-functional calculations of the liquid deuterium Hugoniot, reshock, and reverberation timing
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August 2003
Femtosecond dynamics of the laser-induced solid-to-liquid phase transition in aluminum
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June 2007
Thermophysical properties of warm dense hydrogen using quantum molecular dynamics simulations
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May 2008
Path integral Monte Carlo and density functional molecular dynamics simulations of hot, dense helium
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April 2009
Extension of exact-exchange density functional theory of solids to finite temperatures
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April 2010
Generalized inverse participation ratio as a possible measure of localization for interacting systems
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May 2011
Electronic transport coefficients from ab initio simulations and application to dense liquid hydrogen
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June 2011
Scaling, bounds, and inequalities for the noninteracting density functionals at finite temperature
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September 2011
First-principles equation-of-state table of deuterium for inertial confinement fusion applications
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December 2011
Metallization in hydrogen-helium mixtures
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December 2011
Uniform electron gas at finite temperatures
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September 2013
Gradient corrections to the exchange-correlation free energy
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October 2014
Link between K absorption edges and thermodynamic properties of warm dense plasmas established by an improved first-principles method
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March 2016
Exact conditions on the temperature dependence of density functionals
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May 2016
Connection formulas for thermal density functional theory
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May 2016
Exact thermal density functional theory for a model system: Correlation components and accuracy of the zero-temperature exchange-correlation approximation
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June 2016
Validity boundary of orbital-free molecular dynamics method corresponding to thermal ionization of shell structure
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November 2016
Stochastic density functional theory at finite temperatures
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March 2018
Status of free-energy representations for the homogeneous electron gas
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May 2019
Multiple scattering theory for dense plasmas
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October 2020
Pressure ionization in the spherical ion-cell model of dense plasmas and a pressure formula in the relativistic Pauli approximation
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May 1995
Self-consistent average-atom scheme for electronic structure of hot and dense plasmas of mixture
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October 2002
Equation of state and transport coefficients for dense plasmas
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January 2004
Temperature determination using K α spectra from M -shell Ti ions
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September 2005
Equation of state for partially ionized carbon at high temperatures
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October 2005
Variational theory of average-atom and superconfigurations in quantum plasmas
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May 2007
Compton scatter profiles for warm dense matter
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April 2008
Variational-average-atom-in-quantum-plasmas (VAAQP) code and virial theorem: Equation-of-state and shock-Hugoniot calculations for warm dense Al, Fe, Cu, and Pb
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February 2011
Fully variational average atom model with ion-ion correlations
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February 2012
Thomson scattering in the average-atom approximation
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September 2012
Electronic and ionic structures of warm and hot dense matter
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January 2013
Partial ionization in dense plasmas: Comparisons among average-atom density functional models
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June 2013
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
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April 2008
Tetrahedral Clustering in Molten Lithium under Pressure
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August 2008
Ab Initio Simulations of the K -Edge Shift along the Aluminum Hugoniot
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October 2008
Demixing of Hydrogen and Helium at Megabar Pressures
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March 2009
Shock Compression of Quartz to 1.6 TPa: Redefining a Pressure Standard
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November 2009
Shock Compression of a Fifth Period Element: Liquid Xenon to 840 GPa
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August 2010
Exact Factorization of the Time-Dependent Electron-Nuclear Wave Function
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September 2010
In-Flight Measurements of Capsule Shell Adiabats in Laser-Driven Implosions
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July 2011
Exact Conditions in Finite-Temperature Density-Functional Theory
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October 2011
All-Electron Path Integral Monte Carlo Simulations of Warm Dense Matter: Application to Water and Carbon Plasmas
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March 2012
Direct Measurements of the Ionization Potential Depression in a Dense Plasma
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August 2012
Path-Integral Monte Carlo Simulation of the Warm Dense Homogeneous Electron Gas
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April 2013
Observations of the Effect of Ionization-Potential Depression in Hot Dense Plasma
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June 2013
Orbital-Free Density-Functional Theory Simulations of the Dynamic Structure Factor of Warm Dense Aluminum
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October 2013
Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations
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Observations of Continuum Depression in Warm Dense Matter with X-Ray Thomson Scattering
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April 2014
Ab Initio Quantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic Limit
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Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions
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September 2017
Hartree and Exchange in Ensemble Density Functional Theory: Avoiding the Nonuniqueness Disaster
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December 2017
Nonempirical Semilocal Free-Energy Density Functional for Matter under Extreme Conditions
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February 2018
Fast and Universal Kohn-Sham Density Functional Theory Algorithm for Warm Dense Matter to Hot Dense Plasma
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July 2020
Liquid-liquid Phase Transitions in Silicon
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August 2020
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
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December 1982
Generalized Gradient Approximation Made Simple
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October 1996
First-Principles Calculation of Transport Coefficients
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December 1998
Path Integral Monte Carlo Calculation of the Deuterium Hugoniot
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August 2000
Spurious Interactions, and Their Correction, in the Ensemble-Kohn-Sham Scheme for Excited States
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January 2002
Broadband Dielectric Function of Nonequilibrium Warm Dense Gold
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June 2006
Discontinuous behavior of the Pauli potential in density functional theory as a function of the electron number
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February 2020
Carbon ionization at gigabar pressures: An ab initio perspective on astrophysical high-density plasmas
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June 2020
Electronic-structure calculations for nonisothermal warm dense matter
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July 2020
Reconciling ionization energies and band gaps of warm dense matter derived with ab initio simulations and average atom models
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April 2021
Quantum-Mechanical Calculation of Ionization-Potential Lowering in Dense Plasmas
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July 2014
Nobel Lecture: Quantum chemical models
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October 1999
Experimental astrophysics with high power lasers and Z pinches
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August 2006
Orbital-dependent density functionals: Theory and applications
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January 2008
X-ray Thomson scattering in high energy density plasmas
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December 2009
Computer Solutions to the Schrödinger Equation
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May 1972
Fast nonadiabatic dynamics of many-body quantum systems
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November 2019
Insights into Current Limitations of Density Functional Theory
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August 2008
The Formation of Warm Dense Matter: Experimental Evidence for Electronic Bond Hardening in Gold
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February 2009
Direct observation of an abrupt insulator-to-metal transition in dense liquid deuterium
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June 2015
Reproducibility in density functional theory calculations of solids
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March 2016
Density functional theory is straying from the path toward the exact functional
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January 2017
DFT: A Theory Full of Holes?
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April 2015
Extreme states of matter on Earth and in space
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June 2009
Photon Beam Transport and Scientific Instruments at the European XFEL
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June 2017