Semiempirical methods with conjugate gradient density matrix search to replace diagonalization for molecular systems containing thousands of atoms
- 8 July 1997
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 107 (2) , 425-431
- https://doi.org/10.1063/1.474404
Abstract
No abstract availableKeywords
This publication has 36 references indexed in Scilit:
- Data Reduction from Twinned RNA CrystalsActa Crystallographica Section D-Biological Crystallography, 1996
- Nonempirical Calculations of a Hydrated RNA DuplexJournal of the American Chemical Society, 1996
- Can Large Fullerenes Be Spherical?Journal of the American Chemical Society, 1995
- Generalization of the density-matrix method to a nonorthogonal basisPhysical Review B, 1994
- Tight-binding molecular dynamics with linear system-size scalingJournal of Physics: Condensed Matter, 1994
- Mechanical degradation and viscous dissipation inPhysical Review B, 1994
- MNDO study of large carbon clustersJournal of the American Chemical Society, 1991
- Direct calculation of electron density in density-functional theoryPhysical Review Letters, 1991
- Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular modelJournal of the American Chemical Society, 1985
- Some Recent Advances in Density Matrix TheoryReviews of Modern Physics, 1960