Fast Spectral Projection Algorithms for Density-Matrix Computations
- 10 June 1999
- journal article
- Published by Elsevier in Journal of Computational Physics
- Vol. 152 (1), 32-54
- https://doi.org/10.1006/jcph.1999.6215
Abstract
No abstract availableKeywords
This publication has 24 references indexed in Scilit:
- Comparison of conjugate gradient density matrix search and Chebyshev expansion methods for avoiding diagonalization in large-scale electronic structure calculationsThe Journal of Chemical Physics, 1998
- Sparsity of the Density Matrix in Kohn-Sham Density Functional Theory and an Assessment of Linear System-Size Scaling MethodsPhysical Review Letters, 1997
- Kernel polynomial method for a nonorthogonal electronic-structure calculation of amorphous diamondPhysical Review B, 1997
- Density Functional and Density Matrix Method Scaling Linearly with the Number of AtomsPhysical Review Letters, 1996
- Direct Approach to Density Functional Theory: Heaviside−Fermi Level Operator Using a Pseudopotential TreatmentThe Journal of Physical Chemistry, 1996
- Tight-binding electronic-structure calculations and tight-binding molecular dynamics with localized orbitalsPhysical Review B, 1995
- The matrix sign functionIEEE Transactions on Automatic Control, 1995
- Efficient Linear Scaling Algorithm for Tight-Binding Molecular DynamicsPhysical Review Letters, 1994
- Density-matrix electronic-structure method with linear system-size scalingPhysical Review B, 1993
- Density Functional TheoryPublished by Springer Nature ,1990