Nonlocal kinetic energy functionals by functional integration

Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals

(2017) Szymon Śmiga et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2017) Michael G. Medvedev et al.   SCIENCE

ATLAS: A real-space finite-difference implementation of orbital-free density functional theory

(2016) Wenhui Mi et al.   COMPUTER PHYSICS COMMUNICATIONS

O ( N log N ) scaling method to evaluate the ion–electron potential of crystalline solids

(2016) Xuecheng Shao et al.   JOURNAL OF CHEMICAL PHYSICS

First-principle optimal local pseudopotentials construction via optimized effective potential method

(2016) Wenhui Mi et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital-free density functional theory study of amorphous Li–Si alloys and introduction of a simple density decomposition formalism

(2016) Junchao Xia et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations

(2015) Mohan Chen et al.   COMPUTER PHYSICS COMMUNICATIONS

Enhanced von Weizsäcker Wang-Govind-Carter kinetic energy density functional for semiconductors

(2014) Ilgyou Shin et al.   JOURNAL OF CHEMICAL PHYSICS

Laplacian-Level Kinetic Energy Approximations Based on the Fourth-Order Gradient Expansion: Global Assessment and Application to the Subsystem Formulation of Density Functional Theory

(2013) Savio Laricchia et al.   Journal of Chemical Theory and Computation

Nonempirical generalized gradient approximation free-energy functional for orbital-free simulations

(2013) Valentin V. Karasiev et al.   PHYSICAL REVIEW B

Can orbital-free density functional theory simulate molecules?

(2012) Junchao Xia et al.   JOURNAL OF CHEMICAL PHYSICS

Density-decomposed orbital-free density functional theory for covalently bonded molecules and materials

(2012) Junchao Xia et al.   PHYSICAL REVIEW B

Optics of Semiconductors from Meta-Generalized-Gradient-Approximation-Based Time-Dependent Density-Functional Theory

(2011) V. U. Nazarov et al.   PHYSICAL REVIEW LETTERS

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

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

Nonlocal orbital-free kinetic energy density functional for semiconductors

(2010) Chen Huang et al.   PHYSICAL REVIEW B

Conditions on the Kohn-Sham kinetic energy and associated density

(2009) S. B. Trickey et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Reconstruction of Density Functionals from Kohn−Sham Potentials by Integration along Density Scaling Paths

(2009) Alex P. Gaiduk et al.   Journal of Chemical Theory and Computation

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

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

Transferable local pseudopotentials for magnesium, aluminum and silicon

(2008) Chen Huang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Analytic form for a nonlocal kinetic energy functional with a density-dependent kernel for orbital-free density functional theory under periodic and Dirichlet boundary conditions

(2008) Gregory S. Ho et al.   PHYSICAL REVIEW B