Length-scale ill conditioning in linear-scaling DFT
- 31 August 1998
- journal article
- Published by Elsevier in Computer Physics Communications
- Vol. 112 (2-3) , 103-111
- https://doi.org/10.1016/s0010-4655(98)00061-7
Abstract
No abstract availableKeywords
This publication has 14 references indexed in Scilit:
- Sparsity of the Density Matrix in Kohn-Sham Density Functional Theory and an Assessment of Linear System-Size Scaling MethodsPhysical Review Letters, 1997
- Basis functions for linear-scaling first-principles calculationsPhysical Review B, 1997
- Linear-scaling DFT-pseudopotential calculations on parallel computersComputer Physics Communications, 1997
- Localised spherical-wave basis set for O(N) total-energy pseudopotential calculationsComputer Physics Communications, 1997
- Density Functional and Density Matrix Method Scaling Linearly with the Number of AtomsPhysical Review Letters, 1996
- Linear-scaling density-functional-theory technique: The density-matrix approachPhysical Review B, 1996
- Self-consistent first-principles technique with linear scalingPhysical Review B, 1995
- Order-Nmethods in self-consistent density-functional calculationsPhysical Review B, 1994
- Orbital formulation for electronic-structure calculations with linear system-size scalingPhysical Review B, 1993
- Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradientsReviews of Modern Physics, 1992