검색결과 : 4건
| No. | Article |
|---|---|
| 1 |
Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals Schlegel HB, Millam JM, Iyengar SS, Voth GA, Daniels AD, Scuseria GE, Frisch MJ Journal of Chemical Physics, 114(22), 9758, 2001 |
| 2 |
What is the best alternative to diagonalization of the Hamiltonian in large scale semiempirical calculations? Daniels AD, Scuseria GE Journal of Chemical Physics, 110(3), 1321, 1999 |
| 3 |
Comparison of conjugate gradient density matrix search and Chebyshev expansion methods for avoiding diagonalization in large-scale electronic structure calculations Bates KR, Daniels AD, Scuseria GE Journal of Chemical Physics, 109(9), 3308, 1998 |
| 4 |
Semiempirical Methods with Conjugate-Gradient Density-Matrix Search to Replace Diagonalization for Molecular-Systems Containing Thousands of Atoms Daniels AD, Millam JM, Scuseria GE Journal of Chemical Physics, 107(2), 425, 1997 |