期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 12, 期 8, 页码 3436-3440出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.6b00508
关键词
-
资金
- Office of Science, Office of Basic Energy Sciences, the US Department of Energy [DE-AC02-05CH11231]
We present a variational principle that enables systematically improvable predictions for individual excited states through an efficient Monte Carlo evaluation. We demonstrate its compatibility with different ansatzes and with both real space and Fock space sampling and discuss its potential for use in the solid state. In numerical demonstrations for challenging molecular excitations, the method rivals or surpasses the accuracy of very high level methods using drastically more compact wave function approximations.
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