Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems

Density functional theory is straying from the path toward the exact functional

(2017) Michael G. Medvedev et al.   SCIENCE

Kinetic-energy-density dependent semilocal exchange-correlation functionals

(2016) Fabio Della Sala et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Diffusion quantum Monte Carlo study of martensitic phase transition energetics: The case of phosphorene

(2016) Kyle G. Reeves et al.   JOURNAL OF CHEMICAL PHYSICS

Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package

(2016) James C. Womack et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Kohn-Sham density functional theory descending a staircase

(2016) Haoyu S. Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting Band Gaps with Hybrid Density Functionals

(2016) Alejandro J. Garza et al.   Journal of Physical Chemistry Letters

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

(2016) Jianwei Sun et al.   Nature Chemistry

Reproducibility in density functional theory calculations of solids

(2016) K. Lejaeghere et al.   SCIENCE

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

(2016) Haowei Peng et al.   Physical Review X

On the accuracy of commonly used density functional approximations in determining the elastic constants of insulators and semiconductors

(2015) M. Råsander et al.   JOURNAL OF CHEMICAL PHYSICS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

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

(2015) R. O. Jones   REVIEWS OF MODERN PHYSICS

Pseudopotentials periodic table: From H to Pu

(2014) Andrea Dal Corso   COMPUTATIONAL MATERIALS SCIENCE

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

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Functional derivatives of meta-generalized gradient approximation (meta-GGA) type exchange-correlation density functionals

(2013) F. Zahariev et al.   JOURNAL OF CHEMICAL PHYSICS

Climbing the ladder of density functional approximations

(2013) John P. Perdew   MRS BULLETIN

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

Efficient Computation of Hartree–Fock Exchange Using Recursive Subspace Bisection

(2012) François Gygi et al.   Journal of Chemical Theory and Computation

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

(2012) Xinguo Ren et al.   NEW JOURNAL OF PHYSICS

Maximally localized Wannier functions: Theory and applications

(2012) Nicola Marzari et al.   REVIEWS OF MODERN PHYSICS

Ab initiocalculations for theβ-tin diamond transition in silicon: Comparing theories with experiments

(2011) Sandro Sorella et al.   PHYSICAL REVIEW B

Adsorption and diffusion of water on graphene from first principles

(2011) Jie Ma et al.   PHYSICAL REVIEW B

Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals

(2010) Steven E. Wheeler et al.   Journal of Chemical Theory and Computation

Phase transformation in Si from semiconducting diamond to metallicβ-Snphase in QMC and DFT under hydrostatic and anisotropic stress

(2010) R. G. Hennig et al.   PHYSICAL REVIEW B

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

Assessing the performance of recent density functionals for bulk solids

(2009) Gábor I. Csonka et al.   PHYSICAL REVIEW B

Order-Nimplementation of exact exchange in extended insulating systems

(2009) Xifan Wu et al.   PHYSICAL REVIEW B

Compact Representations of Kohn-Sham Invariant Subspaces

(2009) François Gygi   PHYSICAL REVIEW LETTERS

Orbital-dependent density functionals: Theory and applications

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