Related references
Note: Only part of the references are listed.Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals
Szymon Smiga et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Density functional theory is straying from the path toward the exact functional
Michael G. Medvedev et al.
SCIENCE (2017)
Jellium-with-gap model applied to semilocal kinetic functionals
Lucian A. Constantin et al.
PHYSICAL REVIEW B (2017)
ATLAS: A real-space finite-difference implementation of orbital-free density functional theory
Wenhui Mi et al.
COMPUTER PHYSICS COMMUNICATIONS (2016)
O(N logN) scaling method to evaluate the ion-electron potential of crystalline solids
Xuecheng Shao et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
First-principle optimal local pseudopotentials construction via optimized effective potential method
Wenhui Mi et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Orbital-free density functional theory study of amorphous Li-Si alloys and introduction of a simple density decomposition formalism
Junchao Xia et al.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2016)
Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations
Mohan Chen et al.
COMPUTER PHYSICS COMMUNICATIONS (2015)
Enhanced von Weizsacker Wang-Govind-Carter kinetic energy density functional for semiconductors
Ilgyou Shin et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Laplacian-Level Kinetic Energy Approximations Based on the Fourth-Order Gradient Expansion: Global Assessment and Application to the Subsystem Formulation of Density Functional Theory
Savio Laricchia et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Nonempirical generalized gradient approximation free-energy functional for orbital-free simulations
Valentin V. Karasiev et al.
PHYSICAL REVIEW B (2013)
Can orbital-free density functional theory simulate molecules?
Junchao Xia et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Density-decomposed orbital-free density functional theory for covalently bonded molecules and materials
Junchao Xia et al.
PHYSICAL REVIEW B (2012)
Optics of Semiconductors from Meta-Generalized-Gradient-Approximation-Based Time-Dependent Density-Functional Theory
V. U. Nazarov et al.
PHYSICAL REVIEW LETTERS (2011)
Nonlocal orbital-free kinetic energy density functional for semiconductors
Chen Huang et al.
PHYSICAL REVIEW B (2010)
Conditions on the Kohn-Sham Kinetic Energy and Associated Density
S. B. Trickey et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2009)
Reconstruction of Density Functionals from Kohn-Sham Potentials by Integration along Density Scaling Paths
Alex P. Gaiduk et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
Properties of constraint-based single-point approximate kinetic energy functionals
V. V. Karasiev et al.
PHYSICAL REVIEW B (2009)
Transferable local pseudopotentials for magnesium, aluminum and silicon
Chen Huang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
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
Gregory S. Ho et al.
PHYSICAL REVIEW B (2008)
Exchange-hole dipole moment and the dispersion interaction revisited
Axel D. Becke et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Orbital-free density functional theory:: Kinetic potentials and ab initio local pseudopotentials
Jeng-Da Chai et al.
PHYSICAL REVIEW B (2007)
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
JP Perdew et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Improving the orbital-free density functional theory description of covalent materials
BJ Zhou et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Functional derivative of noninteracting kinetic energy density functional
SB Liu et al.
PHYSICAL REVIEW A (2004)
Orbital-free density functional theory calculations of the properties of Al, Mg and Al-Mg crystalline phases
KM Carling et al.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2003)
First-principles computation of material properties: the ABINIT software project
X Gonze et al.
COMPUTATIONAL MATERIALS SCIENCE (2002)
Exact Kohn-Sham exchange kernel for insulators and its long-wavelength behavior -: art. no. 035114
YH Kim et al.
PHYSICAL REVIEW B (2002)