Quantum Monte Carlo calculation of the properties of atomic carbon and diamond
Conference
·
OSTI ID:6978502
A new method of calculating total energies of solids using non-local pseudopotentials in conjunction with the variational quantum Monte Carlo approach is presented. By using pseudopotentials, the large fluctuations of the energies in the core region of the atoms which occur in quantum Monte Carlo all-electron schemes are avoided. The method is applied to calculate the cohesive energy and structural properties of diamond and the first ionization energy and electron affinity of the carbon atom. Results are in excellent agreement with experiment. 8 refs., 1 fig., 2 tabs.
- Research Organization:
- Lawrence Berkeley Lab., CA (USA)
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 6978502
- Report Number(s):
- LBL-25544; CONF-880884-2; ON: DE88014659
- Resource Relation:
- Conference: 19. international conference on the physics of semiconductors, Warsaw, Poland, 1 Aug 1988; Other Information: Portions of this document are illegible in microfiche products
- Country of Publication:
- United States
- Language:
- English
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