Kernel polynomial method for a nonorthogonal electronic-structure calculation of amorphous diamond
- Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
- Department of Physics and Astronomy, Condensed Matter and Surface Science Program, Ohio University, Athens, Ohio 45701 (United States)
The Kernel polynomial method (KPM) has been successfully applied to tight-binding electronic-structure calculations as an O(N) method. Here we extend this method to nonorthogonal basis sets with a sparse overlap matrix {bold S} and a sparse Hamiltonian {bold H}. Since the KPM method utilizes matrix vector multiplications it is necessary to apply {bold S}{sup {minus}1}{bold H} onto a vector. The multiplication of {bold S}{sup {minus}1} is performed using a preconditioned conjugate-gradient method and does not involve the explicit inversion of {bold S}. Hence the method scales the same way as the original KPM method, i.e., O(N), although there is an overhead due to the additional conjugate-gradient part. We apply this method to a large scale electronic-structure calculation of amorphous diamond. {copyright} {ital 1997} {ital The American Physical Society}
- OSTI ID:
- 530195
- Journal Information:
- Physical Review, B: Condensed Matter, Vol. 55, Issue 23; Other Information: PBD: Jun 1997
- Country of Publication:
- United States
- Language:
- English
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