4.6 Article

Revised Huang-Carter nonlocal kinetic energy functional for semiconductors and their surfaces

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。
Review Chemistry, Multidisciplinary

DFTpy: An efficient and object-oriented platform for orbital-freeDFTsimulations

Xuecheng Shao et al.

Summary: In silico materials design face challenges due to the computational complexities of Kohn-Sham DFT, but new-generation kinetic energy density functionals have enabled successful applications of orbital-free DFT in various semiconductor and finite systems. DFTpy, an open-source software written in Python 3, implements OFDFT and outsources computationally expensive operations to third-party modules, offering easy implementation of new features for fast simulations.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2021)

Article Chemistry, Physical

Efficient DFT Solver for Nanoscale Simulations and Beyond

Xuecheng Shao et al.

Summary: OE-SCF is an orbital-free DFT solver that extends the applicability of DFT to beyond nanoscale system sizes with high accuracy and fast convergence. It enables large-scale ab initio simulations of silicon-based materials at a low computational cost, and opens up the possibility of adopting more accurate functionals in practical applications.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

Article Materials Science, Multidisciplinary

Nonlocal kinetic energy functionals in real space using a Yukawa-potential kernel: Properties, linear response, and model functionals

F. Sarcinella et al.

Summary: This paper introduces a nonlocal ingredient y(alpha) based on the Yukawa potential, which, combined with other semilocal ingredients, provides a more accurate description of the Lindhard function. The derived Yukawa-generalized gradient approximation (yGGA) functionals enable easy computation of total energy and kinetic potential in real space, accurately approximating the Lindhard function for both small and large wave vectors.

PHYSICAL REVIEW B (2021)

Article Chemistry, Physical

Nonlocal Subsystem Density Functional Theory

Wenhui Mi et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

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)

Review Chemistry, Multidisciplinary

Challenges in large scale quantum mechanical calculations

Laura E. Ratcliff et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2017)

Review Physics, Condensed Matter

The atomic simulation environment-a Python library for working with atoms

Ask Hjorth Larsen et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (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

O(N logN) scaling method to evaluate the ion-electron potential of crystalline solids

Xuecheng Shao et al.

JOURNAL OF CHEMICAL PHYSICS (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 Multidisciplinary Sciences

Surface energies of elemental crystals

Richard Tran et al.

SCIENTIFIC DATA (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 Materials Science, Multidisciplinary

Pseudopotentials for high-throughput DFT calculations

Kevin F. Garrity et al.

COMPUTATIONAL MATERIALS SCIENCE (2014)

Article Chemistry, Physical

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

Ilgyou Shin et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Computer Science, Interdisciplinary Applications

Issues and challenges in orbital-free density functional calculations

V. V. Karasiev et al.

COMPUTER PHYSICS COMMUNICATIONS (2012)

Article Chemistry, Physical

Can orbital-free density functional theory simulate molecules?

Junchao Xia et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Nonlocal van der Waals density functional: The simpler the better

Oleg A. Vydrov et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Materials Science, Multidisciplinary

Higher-accuracy van der Waals density functional

Kyuho Lee et al.

PHYSICAL REVIEW B (2010)

Article Physics, Multidisciplinary

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

Guillermo Roman-Perez et al.

PHYSICAL REVIEW LETTERS (2009)

Article Computer Science, Interdisciplinary Applications

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

Gregory S. Ho et al.

COMPUTER PHYSICS COMMUNICATIONS (2008)

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 Crystallography

First principles methods using CASTEP

SJ Clark et al.

ZEITSCHRIFT FUR KRISTALLOGRAPHIE (2005)