The kernel polynomial method for non-orthogonal electronic structure calculations
- Los Alamos National Lab., NM (United States); and others
The Kernel Polynomial Method (KPM) has been successfully applied to tight-binding electronic structure calculations as an O(N) method. Here the authors extend this method to nonorthogonal basis sets with a sparse overlap matrix S and a sparse Hamiltonian H. Since the KPM method utilizes matrix vector multiplications it is necessary to apply S{sup {minus}1}H onto a vector. The multiplication of S{sup {minus}1} is performed using a preconditioned conjugate gradient method and does not involve the explicit inversion of 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. The authors show an application of this method to defects in a titanate/platinum interface and to a large scale electronic structure calculation of amorphous diamond.
- OSTI ID:
- 390779
- Report Number(s):
- CONF-960482-; TRN: 96:005003-0008
- Resource Relation:
- Conference: Society of Computer Simulation (SCS) multiconference: high performance computing, New Orleans, LA (United States), 8-11 Apr 1996; Other Information: PBD: 1996; Related Information: Is Part Of High performance computing 1996: Grand challenges in computer simulation; Tentner, A. [ed.]; PB: 443 p.
- Country of Publication:
- United States
- Language:
- English
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