Subquadratic-scaling subspace projection method for large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization
出版年份 2014 全文链接
标题
Subquadratic-scaling subspace projection method for large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization
作者
关键词
-
出版物
PHYSICAL REVIEW B
Volume 90, Issue 11, Pages -
出版商
American Physical Society (APS)
发表日期
2014-09-16
DOI
10.1103/physrevb.90.115127
参考文献
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。- On spectral quadrature for linear-scaling Density Functional Theory
- (2013) Phanish Suryanarayana CHEMICAL PHYSICS LETTERS
- Higher-order adaptive finite-element methods for Kohn–Sham density functional theory
- (2013) P. Motamarri et al. JOURNAL OF COMPUTATIONAL PHYSICS
- Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion
- (2013) Lin Lin et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Compressed modes for variational problems in mathematics and physics
- (2013) V. Ozolins et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Elliptic Preconditioner for Accelerating the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory
- (2013) Lin Lin et al. SIAM JOURNAL ON SCIENTIFIC COMPUTING
- B-splines and NURBS based finite element methods for Kohn–Sham equations
- (2012) Arif Masud et al. COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
- An h-adaptive finite element solver for the calculations of the electronic structures
- (2012) Gang Bao et al. JOURNAL OF COMPUTATIONAL PHYSICS
- A Kohn–Sham equation solver based on hexahedral finite elements
- (2012) Jun Fang et al. JOURNAL OF COMPUTATIONAL PHYSICS
- Higher-order adaptive finite-element methods for orbital-free density functional theory
- (2012) Phani Motamarri et al. JOURNAL OF COMPUTATIONAL PHYSICS
- Coarse-graining Kohn–Sham Density Functional Theory
- (2012) Phanish Suryanarayana et al. JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
- \mathcal{O}(N) methods in electronic structure calculations
- (2012) D R Bowler et al. REPORTS ON PROGRESS IN PHYSICS
- A spectrum slicing method for the Kohn–Sham problem
- (2011) Grady Schofield et al. COMPUTER PHYSICS COMMUNICATIONS
- Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation
- (2011) Lin Lin et al. JOURNAL OF COMPUTATIONAL PHYSICS
- Molpro: a general-purpose quantum chemistry program package
- (2011) Hans-Joachim Werner et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Efficient low-order scaling method for large-scale electronic structure calculations with localized basis functions
- (2010) Taisuke Ozaki PHYSICAL REVIEW B
- Effect of cell size on the energetics of vacancies in aluminum studied via orbital-free density functional theory
- (2010) Balachandran Radhakrishnan et al. PHYSICAL REVIEW B
- Localized bases of eigensubspaces and operator compression
- (2010) W. E et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Pole-Based approximation of the Fermi-Dirac function
- (2009) Lin Lin et al. CHINESE ANNALS OF MATHEMATICS SERIES B
- Ab initio molecular simulations with numeric atom-centered orbitals
- (2009) Volker Blum et al. COMPUTER PHYSICS COMMUNICATIONS
- All-electron density functional theory and time-dependent density functional theory with high-order finite elements
- (2009) Lauri Lehtovaara et al. JOURNAL OF CHEMICAL PHYSICS
- Adaptive Finite Element Method for Solving the Exact Kohn−Sham Equation of Density Functional Theory
- (2009) Eric J. Bylaska et al. Journal of Chemical Theory and Computation
- Non-periodic finite-element formulation of Kohn–Sham density functional theory
- (2009) Phanish Suryanarayana et al. JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
- Linear-scaling subspace-iteration algorithm with optimally localized nonorthogonal wave functions for Kohn-Sham density functional theory
- (2009) C. J. García-Cervera et al. PHYSICAL REVIEW B
- Orbital minimization with localization
- (2008) Weiguo Gao et al. DISCRETE AND CONTINUOUS DYNAMICAL SYSTEMS
- Classical and enriched finite element formulations for Bloch-periodic boundary conditions
- (2008) N. Sukumar et al. INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING
- An efficient and accurate decomposition of the Fermi operator
- (2008) Michele Ceriotti et al. JOURNAL OF CHEMICAL PHYSICS
- Daubechies wavelets as a basis set for density functional pseudopotential calculations
- (2008) Luigi Genovese et al. JOURNAL OF CHEMICAL PHYSICS
- Finite element method for solving Kohn–Sham equations based on self-adaptive tetrahedral mesh
- (2008) Dier Zhang et al. PHYSICS LETTERS A
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started