Related references
Note: Only part of the references are listed.DFTpy: An efficient and object-oriented platform for orbital-freeDFTsimulations
Xuecheng Shao et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2021)
Large scale and linear scaling DFT with the CONQUEST code
Ayako Nakata et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Scalable implementation of polynomial filtering for density functional theory calculation in PARSEC
Kai-Hsin Liou et al.
COMPUTER PHYSICS COMMUNICATIONS (2020)
Nonlocal kinetic energy density functionals for isolated systems obtained via local density approximation kernels
Qiang Xu et al.
PHYSICAL REVIEW B (2020)
Assessment of localized and randomized algorithms for electronic structure
Jonathan E. Moussa et al.
ELECTRONIC STRUCTURE (2019)
Large-scale ab initio simulations for periodic system
Xuecheng Shao et al.
COMPUTER PHYSICS COMMUNICATIONS (2018)
Nonlocal kinetic energy functionals by functional integration
Wenhui Mi et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Orbital-free density functional theory for materials research
William C. Witt et al.
JOURNAL OF MATERIALS RESEARCH (2018)
ATLAS: A real-space finite-difference implementation of orbital-free density functional theory
Wenhui Mi et al.
COMPUTER PHYSICS COMMUNICATIONS (2016)
First-principle optimal local pseudopotentials construction via optimized effective potential method
Wenhui Mi et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Higher-order finite-difference formulation of periodic Orbital-free Density Functional Theory
Swarnava Ghosh et al.
JOURNAL OF COMPUTATIONAL PHYSICS (2016)
First-principles study of van der Waals interactions and lattice mismatch at MoS2/metal interfaces
Mojtaba Farmanbar et al.
PHYSICAL REVIEW B (2016)
Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure
Tomasz A. Wesolowski et al.
CHEMICAL REVIEWS (2015)
Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations
Mohan Chen et al.
COMPUTER PHYSICS COMMUNICATIONS (2015)
Optimizing a parametrized Thomas-Fermi-Dirac-Weizsacker density functional for atoms
L. A. Espinosa Leal et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
Pseudopotentials periodic table: From H to Pu
Andrea Dal Corso
COMPUTATIONAL MATERIALS SCIENCE (2014)
Orbital-free density functional theory implementation with the projector augmented-wave method
Jouko Lehtomaki et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Issues and challenges in orbital-free density functional calculations
V. V. Karasiev et al.
COMPUTER PHYSICS COMMUNICATIONS (2012)
CALYPSO: A method for crystal structure prediction
Yanchao Wang et al.
COMPUTER PHYSICS COMMUNICATIONS (2012)
Particle-swarm structure prediction on clusters
Jian Lv et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
O(N) methods in electronic structure calculations
D. R. Bowler et al.
REPORTS ON PROGRESS IN PHYSICS (2012)
Linear Scaling Constrained Density Functional Theory in CONQUEST
Alex M. P. Sena et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Crystal structure prediction via particle-swarm optimization
Yanchao Wang et al.
PHYSICAL REVIEW B (2010)
Accurate simulations of metals at the mesoscale: Explicit treatment of 1 million atoms with quantum mechanics
Linda Hung et al.
CHEMICAL PHYSICS LETTERS (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)
Parallel self-consistent-field calculations via Chebyshev-filtered subspace acceleration
Yunkai Zhou et al.
PHYSICAL REVIEW E (2006)
First principles methods using CASTEP
SJ Clark et al.
ZEITSCHRIFT FUR KRISTALLOGRAPHIE (2005)
First-principles prediction of icosahedral quantum dots for tetravalent semiconductors
YF Zhao et al.
PHYSICAL REVIEW LETTERS (2004)
Indium √7x√3 on Si(111):: A nearly free electron metal in two dimensions -: art. no. 246404
E Rotenberg et al.
PHYSICAL REVIEW LETTERS (2003)
Dynamical properties of liquid Al near melting:: An orbital-free molecular dynamics study -: art. no. 184201
DJ González et al.
PHYSICAL REVIEW B (2002)
Share Paper
