期刊
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
卷 248, 期 2, 页码 267-274出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.201046149
关键词
interstitials; point defects; quantum Monte Carlo methods; silicon
资金
- U.S. Department of Energy [DE-FG02-99ER45795, DE-FG05-08OR23339]
- National Science Foundation [EAR-0703226]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- National Center for Supercomputing Applications [DMR050036]
- Ohio Supercomputing Center
- Computation Center for Nanotechnology Innovation at Rensselaer Polytechnic Institute
- U.S. Department of Energy (DOE) [DE-FG02-99ER45795] Funding Source: U.S. Department of Energy (DOE)
Quantum Monte Carlo (QMC) approaches such as the diffusion Monte Carlo (DMC) method are among the most accurate many-body methods for extended systems. Their scaling makes them well suited for defect calculations in solids. We review the various approximation needed for DMC calculations of solids and the results of previous DMC calculations for point defects in solids. Finally, we present estimates of how approximations affect the accuracy of calculations for self-interstitial formation energies in silicon and predict DMC values of 4.4(1), 5.1(1), 4.7(1) ev for the X.T, and H interstitial defects, respectively, in a 16(11)-atom supercell.
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