期刊
PHYSICAL REVIEW B
卷 82, 期 11, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.115108
关键词
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资金
- Direct For Computer & Info Scie & Enginr
- Office of Advanced Cyberinfrastructure (OAC) [0904794] Funding Source: National Science Foundation
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [804549] Funding Source: National Science Foundation
We investigate how the fixed-node diffusion Monte Carlo energy of solids depends on single-particle orbitals used in Slater-Jastrow wave functions. We demonstrate that the dependence can be significant, in particular in the case of 3d transition-metal compounds, which we adopt as examples. We illustrate how exchange-correlation functionals with variable exact-exchange component can be exploited to reduce the fixed-node errors. On the basis of these results we argue that the fixed-node quantum Monte Carlo provides a variational approach for optimization of effective single-particle Hamiltonians with parameters.
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