期刊
PHYSICAL REVIEW B
卷 79, 期 8, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.085102
关键词
ab initio calculations; band structure; density functional theory; elemental semiconductors; HF calculations; molecular dynamics method; silicon; tight-binding calculations
资金
- Department of Energy [DE-FG02-06ER-46344, DE-FG02-05ER46201]
- AFOSR-MURI [F49620-03-1-0330]
- U.S. Department of Energy (DOE) [DE-FG02-05ER46201] Funding Source: U.S. Department of Energy (DOE)
Exact (Hartree-Fock) exchange is needed to overcome some of the limitations of local and semilocal approximations of density-functional theory. So far, however, computational cost has limited the use of exact exchange in plane-wave calculations for extended systems. We show that this difficulty can be overcome by performing a unitary transformation from Bloch to maximally localized Wannier functions in combination with an efficient technique to compute real-space Coulomb integrals. The resulting scheme scales linearly with system size. We validate the scheme with representative applications.
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