期刊
PHYSICAL REVIEW B
卷 87, 期 16, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.87.165124
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资金
- U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences [DE-FG02-12ER46878, DE-AC02-05CH11231]
- Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, U.S. Department of Energy [DE-AC02-05CH11231]
- ASCR Office in the DOE, Office of Science [DE-AC02-05CH11231]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
Ab initio GW calculations are a standard method for computing the spectroscopic properties of many materials. The most computationally expensive part in conventional implementations of the method is the generation and summation over the large number of empty orbitals required to converge the electron self-energy. We propose a scheme to reduce the summation over empty states by the use of a modified static remainder approximation, which is simple to implement and yields accurate self-energies for both bulk and molecular systems requiring a small fraction of the typical number of empty orbitals. DOI: 10.1103/PhysRevB.87.165124
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