Perspective on density functional theory

Accuracy of density functionals for molecular electronics: The Anderson junction

(2012) Zhen-Fei Liu et al.   PHYSICAL REVIEW B

Finding Density Functionals with Machine Learning

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

Bethe Ansatz Approach to the Kondo Effect within Density-Functional Theory

(2012) Justin P. Bergfield et al.   PHYSICAL REVIEW LETTERS

Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores

(2011) Miquel Huix-Rotllant et al.   CHEMICAL PHYSICS

Potential-functional embedding theory for molecules and materials

(2011) Chen Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Embedded density functional theory for covalently bonded and strongly interacting subsystems

(2011) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular binding energies from partition density functional theory

(2011) Jonathan Nafziger et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Avoiding unbound anions in density functional calculations

(2011) Min-Cheol Kim et al.   JOURNAL OF CHEMICAL PHYSICS

A Parameter-Free Density Functional That Works for Noncovalent Interactions

(2011) Henk Eshuis et al.   Journal of Physical Chemistry Letters

Facile Bismuth−Oxygen Bond Cleavage, C−H Activation, and Formation of a Monodentate Carbon-Bound Oxyaryl Dianion, (C6H2tBu2-3,5-O-4)2−

(2011) Ian J. Casely et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory

(2011) Álvaro Valdés et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functional

(2011) Jianwei Sun et al.   PHYSICAL REVIEW B

Evaluation of a density functional with account of van der Waals forces using experimental data of H2physisorption on Cu(111)

(2011) Kyuho Lee et al.   PHYSICAL REVIEW B

First-principles study of the oxygen evolution reaction of lithium peroxide in the lithium-air battery

(2011) Yifei Mo et al.   PHYSICAL REVIEW B

van der Waals Interactions in Ionic and Semiconductor Solids

(2011) Guo-Xu Zhang et al.   PHYSICAL REVIEW LETTERS

Electronic Structure via Potential Functional Approximations

(2011) Attila Cangi et al.   PHYSICAL REVIEW LETTERS

Reliability of Hybrid Functionals in Predicting Band Gaps

(2011) Manish Jain et al.   PHYSICAL REVIEW LETTERS

Improving Band Gap Prediction in Density Functional Theory from Molecules to Solids

(2011) Xiao Zheng et al.   PHYSICAL REVIEW LETTERS

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

(2011) S. Sharma et al.   PHYSICAL REVIEW LETTERS

Applications and validations of the Minnesota density functionals

(2010) Yan Zhao et al.   CHEMICAL PHYSICS LETTERS

Communication: Ionization potentials in the limit of large atomic number

(2010) Lucian A. Constantin et al.   JOURNAL OF CHEMICAL PHYSICS

Frontiers in electronic structure theory

(2010) C. David Sherrill   JOURNAL OF CHEMICAL PHYSICS

On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies

(2010) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications

(2010) M. Giantomassi et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Partition density-functional theory

(2010) Peter Elliott et al.   PHYSICAL REVIEW A

Discontinuities of the Chemical Potential in Reduced Density Matrix Functional Theory

(2010) N. N. Lathiotakis et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Non-empirical derivation of the parameter in the B88 exchange functional

(2009) Peter Elliott et al.   CANADIAN JOURNAL OF CHEMISTRY

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Time-dependent density functional theory of high excitations: to infinity, and beyond

(2009) Meta van Faassen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

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

(2008) Gustavo E. Scuseria et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2008) Edward N. Brothers et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional calculations of nanoscale conductance

(2008) Max Koentopp et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Semiclassical Origins of Density Functionals

(2008) Peter Elliott et al.   PHYSICAL REVIEW LETTERS

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS