期刊
PHYSICAL REVIEW B
卷 93, 期 9, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.93.094111
关键词
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资金
- U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]
- LDRD [13-ERD-067]
- Predictive Theory and Modeling for Materials and Chemical Science program by the U.S. Department of Energy Office of Science, Basic Energy Sciences (BES)
- U.S. Department of Energy [DE-AC04-94AL85000]
We performed diffusion Monte Carlo (DMC) calculations of the spectroscopic properties of a large set of molecules, assessing the effect of different approximations. In systems containing elements with large atomic numbers, we show that the errors associated with the use of nonlocal mean-field-based pseudopotentials in DMC calculations can be significant and may surpass the fixed-node error. We suggest practical guidelines for reducing these pseudopotential errors, which allow us to obtain DMC-computed spectroscopic parameters of molecules and equation of state properties of solids in excellent agreement with experiment.
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