Published June 1988
| Version v1
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Quantum Monte Carlo calculation of the properties of atomic carbon and diamond
Description
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
Availability note (English)
MF available from INIS under the Report Number; Available from NTIS, PC A02/MF A01; 1 as DE88014659.
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Additional details
Publishing Information
- Imprint Pagination
- 6 p.
- Report number
- LBL--25544
Conference
- Title
- 19. international conference on the physics of semiconductors.
- Dates
- 1 Aug 1988.
- Place
- Warsaw (Poland).
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 20007847
- Subject category
- S36: MATERIALS SCIENCE;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- AFFINITY; CARBON; DIAMONDS; ELECTRON CORRELATION; ENERGY; IONIZATION POTENTIAL; LATTICE PARAMETERS; MONTE CARLO METHOD; QUANTUM MECHANICS; VARIATIONAL METHODS
- Descriptors DEC
- CORRELATIONS; ELEMENTS; MECHANICS; MINERALS; NONMETALS
Optional Information
- Notes
- Portions of this document are illegible in microfiche products.
- Secondary number(s)
- CONF-880884--2.