Generalized-gradient-approximation noninteracting free-energy functionals for orbital-free density functional calculations

Issues and challenges in orbital-free density functional calculations

(2012) V.V. Karasiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties

(2012) Jorge M. del Campo et al.   JOURNAL OF CHEMICAL PHYSICS

Scaling, bounds, and inequalities for the noninteracting density functionals at finite temperature

(2011) James W. Dufty et al.   PHYSICAL REVIEW B

Exact Conditions in Finite-Temperature Density-Functional Theory

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

Semiclassical Neutral Atom as a Reference System in Density Functional Theory

(2011) Lucian A. Constantin et al.   PHYSICAL REVIEW LETTERS

Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations

(2010) Linda Hung et al.   COMPUTER PHYSICS COMMUNICATIONS

Variational fitting methods for electronic structure calculations

(2010) Brett I. Dunlap et al.   MOLECULAR PHYSICS

Properties of constraint-based single-point approximate kinetic energy functionals

(2010) V. V. Karasiev et al.   PHYSICAL REVIEW B

ABINIT: First-principles approach to material and nanosystem properties

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

Variable Lieb–Oxford bound satisfaction in a generalized gradient exchange-correlation functional

(2009) A. Vela et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Introducing PROFESS: A new program for orbital-free density functional theory calculations

(2008) Gregory S. Ho et al.   COMPUTER PHYSICS COMMUNICATIONS