Density functional theory: Its origins, rise to prominence, and future

Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States

(2015) Elizabeth Brunk et al.   CHEMICAL REVIEWS

Molecular Dynamics with On-the-Fly Machine Learning of Quantum-Mechanical Forces

(2015) Zhenwei Li et al.   PHYSICAL REVIEW LETTERS

The education of Walter Kohn and the creation of density functional theory

(2014) Andrew Zangwill   ARCHIVE FOR HISTORY OF EXACT SCIENCES

Finite-temperature orbital-free DFT molecular dynamics: Coupling Profess and Quantum Espresso

(2014) Valentin V. Karasiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Editorial: Reflections on fifty years of density functional theory

(2014) Walter Kohn et al.   JOURNAL OF CHEMICAL PHYSICS

Preface: Special Topic on Advances in Density Functional Theory

(2014) Weitao Yang   JOURNAL OF CHEMICAL PHYSICS

Combined hybrid functional and DFT+U calculations for metal chalcogenides

(2014) Mehmet Aras et al.   JOURNAL OF CHEMICAL PHYSICS

Towards a systematic way to correct density functional approximations

(2014) Andreas Savin   JOURNAL OF CHEMICAL PHYSICS

van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions

(2014) Kristian Berland et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Fifty years of density-functional theory in chemical physics

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Physical Meaning of Virtual Kohn–Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations

(2014) R. van Meer et al.   Journal of Chemical Theory and Computation

Many-body van der Waals interactions in molecules and condensed matter

(2014) Robert A DiStasio et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ramp compression of diamond to five terapascals

(2014) R. F. Smith et al.   NATURE

Density functional theory in the solid state

(2014) P. J. Hasnip et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Simulation of crystallization inGe2Sb2Te5: A memory effect in the canonical phase-change material

(2014) J. Kalikka et al.   PHYSICAL REVIEW B

Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations

(2014) Valentin V. Karasiev et al.   PHYSICAL REVIEW LETTERS

Hartree and Thomas: the forefathers of density functional theory

(2013) Andrew Zangwill   ARCHIVE FOR HISTORY OF EXACT SCIENCES

Communication: Two-determinant mixing with a strong-correlation density functional

(2013) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem

(2013) Alexandre Tkatchenko et al.   JOURNAL OF CHEMICAL PHYSICS

Covalent Bonding: The Fundamental Role of the Kinetic Energy

(2013) George B Bacskay et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Towards nonlocal density functionals by explicit modeling of the exchange-correlation hole in inhomogeneous systems

(2013) K. J. H. Giesbertz et al.   PHYSICAL REVIEW A

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

(2013) Bing Xiao et al.   PHYSICAL REVIEW B

Fluctuating parts of nuclear ground-state correlation energies

(2013) B. G. Carlsson et al.   PHYSICAL REVIEW C

Electronic energy functionals: Levy-Lieb principle within the ground state path integral quantum Monte Carlo

(2012) Luigi Delle Site et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies

(2012) Miho Isegawa et al.   JOURNAL OF CHEMICAL PHYSICS

Investigation of the full configuration interaction quantum Monte Carlo method using homogeneous electron gas models

(2012) James J. Shepherd et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

Random-phase approximation and its applications in computational chemistry and materials science

(2012) Xinguo Ren et al.   JOURNAL OF MATERIALS SCIENCE

Calculation of dispersion energies

(2012) John F Dobson et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Towards an exact description of electronic wavefunctions in real solids

(2012) George H. Booth et al.   NATURE

The limits of the nuclear landscape

(2012) Jochen Erler et al.   NATURE

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics

(2012) Roberto Peverati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nucleus-driven crystallization of amorphous Ge2Sb2Te5: A density functional study

(2012) J. Kalikka et al.   PHYSICAL REVIEW B

Finding Density Functionals with Machine Learning

(2012) John C. Snyder et al.   PHYSICAL REVIEW LETTERS

Electron correlation methods based on the random phase approximation

(2012) Henk Eshuis et al.   THEORETICAL CHEMISTRY ACCOUNTS

Constrained Density Functional Theory

(2011) Benjamin Kaduk et al.   CHEMICAL REVIEWS

Dispersion interactions in density-functional theory: An adiabatic-connection analysis

(2011) Marie D. Strømsheim et al.   JOURNAL OF CHEMICAL PHYSICS

Peptide Synthesis in Aqueous Environments: The Role of Extreme Conditions and Pyrite Mineral Surfaces on Formation and Hydrolysis of Peptides

(2011) Eduard Schreiner et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Method to include explicit correlations into density-functional calculations based on density-matrix functional theory

(2011) Peter E. Blöchl et al.   PHYSICAL REVIEW B

Exact-exchange density functional theory for neutron drops

(2011) Joaquín E. Drut et al.   PHYSICAL REVIEW C

Accurate calculation and modeling of the adiabatic connection in density functional theory

(2010) A. M. Teale et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Combining density-functional theory and density-matrix-functional theory

(2010) Daniel R. Rohr et al.   PHYSICAL REVIEW A

Nuclear energy density optimization

(2010) M. Kortelainen et al.   PHYSICAL REVIEW C

Variations on a theme by Skyrme: A systematic study of adjustments of model parameters

(2009) P. Klüpfel et al.   PHYSICAL REVIEW C

Nonlocal van der Waals Density Functional Made Simple

(2009) Oleg A. Vydrov et al.   PHYSICAL REVIEW LETTERS

Density-Functional Theory for Strongly Interacting Electrons

(2009) Paola Gori-Giorgi et al.   PHYSICAL REVIEW LETTERS

Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based on Range Separation

(2009) Julien Toulouse et al.   PHYSICAL REVIEW LETTERS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Toward ab initio density functional theory for nuclei

(2009) J.E. Drut et al.   PROGRESS IN PARTICLE AND NUCLEAR PHYSICS

The importance of Colle–Salvetti for computational density functional theory

(2009) Nicholas C. Handy   THEORETICAL CHEMISTRY ACCOUNTS

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Density functional study of amorphous, liquid and crystalline Ge2Sb2Te5: homopolar bonds and/or AB alternation?

(2008) J Akola et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Influence of Extreme Thermodynamic Conditions and Pyrite Surfaces on Peptide Synthesis in Aqueous Media

(2008) Eduard Schreiner et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Peptide Synthesis in Aqueous Environments: The Role of Extreme Conditions on Amino Acid Activation

(2008) Nisanth N. Nair et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Linear-scaling total-energy calculations with the tight-binding Korringa-Kohn-Rostoker Green function method

(2008) R. Zeller   PHILOSOPHICAL MAGAZINE

Reduced density matrix functional for many-electron systems

(2008) S. Sharma et al.   PHYSICAL REVIEW B

Fractional charge perspective on the band gap in density-functional theory

(2008) Aron J. Cohen et al.   PHYSICAL REVIEW B

Ettore Majorana’s Forgotten Publication on the Thomas-Fermi Model

(2008) Francesco Guerra et al.   PHYSICS IN PERSPECTIVE

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE