4.8 Article

Nonlocal pseudopotential energy density functional for orbital-free density functional theory

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Random Structure Searching with Orbital-Free Density Functional Theory

William C. Witt et al.

Summary: Using orbital-free density functional theory for structure searching, low-energy crystal structures of Li, Na, Mg, and Al at zero pressure were successfully mapped, identifying different ground state and low-energy structures.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

Article Computer Science, Interdisciplinary Applications

Large-scale ab initio simulations for periodic system

Xuecheng Shao et al.

COMPUTER PHYSICS COMMUNICATIONS (2018)

Article Chemistry, Physical

Nonlocal kinetic energy functionals by functional integration

Wenhui Mi et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

Review Materials Science, Multidisciplinary

Orbital-free density functional theory for materials research

William C. Witt et al.

JOURNAL OF MATERIALS RESEARCH (2018)

Article Chemistry, Physical

Semilocal Pauli-Gaussian Kinetic Functionals for Orbital-Free Density Functional Theory Calculations of Solids

Lucian A. Constantin et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

Article Materials Science, Multidisciplinary

Nonlocal kinetic energy functional from the jellium-with-gap model: Applications to orbital-free density functional theory

Lucian A. Constantin et al.

PHYSICAL REVIEW B (2018)

Article Chemistry, Physical

Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids

Beatriz G. del Rio et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Chemistry, Physical

Two-point weighted density approximations for the kinetic energy density functional

Debajit Chakraborty et al.

THEORETICAL CHEMISTRY ACCOUNTS (2017)

Article Computer Science, Interdisciplinary Applications

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

Wenhui Mi et al.

COMPUTER PHYSICS COMMUNICATIONS (2016)

Article Chemistry, Physical

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

Wenhui Mi et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Petascale Orbital-Free Density Functional Theory Enabled by Small-Box Algorithms

Mohan Chen et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Article Computer Science, Interdisciplinary Applications

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

Mohan Chen et al.

COMPUTER PHYSICS COMMUNICATIONS (2015)

Article Chemistry, Physical

Orbital-free density functional theory implementation with the projector augmented-wave method

Jouko Lehtomaki et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Materials Science, Multidisciplinary

Angular momentum dependent orbital-free density functional theory: Formulation and implementation

Youqi Ke et al.

PHYSICAL REVIEW B (2014)

Article Materials Science, Multidisciplinary

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

Valentin V. Karasiev et al.

PHYSICAL REVIEW B (2013)

Article Physics, Multidisciplinary

Angular-Momentum-Dependent Orbital-Free Density Functional Theory

Youqi Ke et al.

PHYSICAL REVIEW LETTERS (2013)

Article Computer Science, Interdisciplinary Applications

CALYPSO: A method for crystal structure prediction

Yanchao Wang et al.

COMPUTER PHYSICS COMMUNICATIONS (2012)

Article Physics, Multidisciplinary

Semiclassical Neutral Atom as a Reference System in Density Functional Theory

Lucian A. Constantin et al.

PHYSICAL REVIEW LETTERS (2011)

Article Materials Science, Multidisciplinary

Crystal structure prediction via particle-swarm optimization

Yanchao Wang et al.

PHYSICAL REVIEW B (2010)

Article Chemistry, Physical

Kinetic energy density study of some representative semilocal kinetic energy functionals

David Garcia-Aldea et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Optics

Local kinetic-energy density of the Airy gas -: art. no. 052511

L Vitos et al.

PHYSICAL REVIEW A (2000)

Article Chemistry, Physical

The role of the kinetic energy density in approximations to the exchange energy

M Ernzerhof

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2000)