RESCU: a real space electronic structure method
From MaRDI portal
Publication:729415
DOI10.1016/j.jcp.2015.12.014zbMath1352.65421arXiv1509.05746OpenAlexW1909058055MaRDI QIDQ729415
Publication date: 20 December 2016
Published in: Journal of Computational Physics (Search for Journal in Brave)
Full work available at URL: https://arxiv.org/abs/1509.05746
finite-difference methodsdensity-functional theorymethods of electronic structure calculationsself-consistent-field methods
Quantum equilibrium statistical mechanics (general) (82B10) Finite difference methods for boundary value problems involving PDEs (65N06)
Related Items
CONUNDrum: a program for orbital-free density functional theory calculations, \textsf{PWDFT.jl}: a Julia package for electronic structure calculation using density functional theory and plane wave basis, Scalable implementation of polynomial filtering for density functional theory calculation in PARSEC, DFT-FE 1.0: a massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization, Tensor decompositions for the bubbles and cube numerical framework, DFT-FE - a massively parallel adaptive finite-element code for large-scale density functional theory calculations, Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods, Gaussian basis implementation of the charge patching method, RESCU
Uses Software
Cites Work
- Bounding the spectrum of large Hermitian matrices
- Chebyshev-filtered subspace iteration method free of sparse diagonalization for solving the Kohn-Sham equation
- Self-consistent-field calculations using Chebyshev-filtered subspace iteration
- Pole-based approximation of the Fermi-Dirac function
- Electronic structure calculations for plane-wave codes without diagonalization
- Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
- Thick-restart Lanczos method for electronic structure calculations
- Toward the Optimal Preconditioned Eigensolver: Locally Optimal Block Preconditioned Conjugate Gradient Method
- Elliptic Preconditioner for Accelerating the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory
- ARPACK Users' Guide
- Templates for the Solution of Algebraic Eigenvalue Problems
- Finite Elastic Strain of Cubic Crystals
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