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- W2197125573 abstract "We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out from its environment, while the entire system (atom and environment) is described by a Slater determinant or its antisymmetrized geminal power (AGP) extension. The embedding procedure described here allows for the systematic and consistent contraction of the primitive basis set into geminal embedded orbitals (GEOs), with a dramatic reduction of the number of variational parameters necessary to represent the many-body wave function, for a chosen target accuracy. Within the variational Monte Carlo method, the Slater or AGP part is determined by a variational minimization of the energy of the whole system in presence of a flexible and accurate Jastrow factor, representing most of the dynamical electronic correlation. The resulting GEO basis set opens the way for a fully controlled optimization of many-body wave functions in electronic structure calculation of bulk materials, namely, containing a large number of electrons and atoms. We present applications on the water molecule, the volume collapse transition in cerium, and the high-pressure liquid hydrogen." @default.
- W2197125573 created "2016-06-24" @default.
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- W2197125573 date "2015-12-28" @default.
- W2197125573 modified "2023-09-30" @default.
- W2197125573 title "Geminal embedding scheme for optimal atomic basis set construction in correlated calculations" @default.
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- W2197125573 cites W1806934117 @default.
- W2197125573 cites W1970485668 @default.
- W2197125573 cites W1972205963 @default.
- W2197125573 cites W1972758372 @default.
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- W2197125573 cites W1984599229 @default.
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- W2197125573 cites W1988091937 @default.
- W2197125573 cites W1990834052 @default.
- W2197125573 cites W1992987327 @default.
- W2197125573 cites W1993383767 @default.
- W2197125573 cites W1994280733 @default.
- W2197125573 cites W1998248796 @default.
- W2197125573 cites W2001226140 @default.
- W2197125573 cites W2003683712 @default.
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- W2197125573 cites W2006400785 @default.
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- W2197125573 cites W2014166972 @default.
- W2197125573 cites W2014209007 @default.
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- W2197125573 cites W2021282770 @default.
- W2197125573 cites W2022338979 @default.
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- W2197125573 cites W2026090322 @default.
- W2197125573 cites W2031324175 @default.
- W2197125573 cites W2032440360 @default.
- W2197125573 cites W2034438201 @default.
- W2197125573 cites W2037768897 @default.
- W2197125573 cites W2039001221 @default.
- W2197125573 cites W2045607487 @default.
- W2197125573 cites W2049484999 @default.
- W2197125573 cites W2049719036 @default.
- W2197125573 cites W2050465210 @default.
- W2197125573 cites W2053356586 @default.
- W2197125573 cites W2057537784 @default.
- W2197125573 cites W2060642405 @default.
- W2197125573 cites W2060970724 @default.
- W2197125573 cites W2061762703 @default.
- W2197125573 cites W2064577912 @default.
- W2197125573 cites W2066109680 @default.
- W2197125573 cites W2066582572 @default.
- W2197125573 cites W2069006374 @default.
- W2197125573 cites W2069920740 @default.
- W2197125573 cites W2079120647 @default.
- W2197125573 cites W2080588299 @default.
- W2197125573 cites W2085890322 @default.
- W2197125573 cites W2086445382 @default.
- W2197125573 cites W2087394433 @default.
- W2197125573 cites W2090162518 @default.
- W2197125573 cites W2090812926 @default.
- W2197125573 cites W2091690795 @default.
- W2197125573 cites W2094952691 @default.
- W2197125573 cites W2109314832 @default.
- W2197125573 cites W2117083307 @default.
- W2197125573 cites W2120145199 @default.
- W2197125573 cites W2141704677 @default.
- W2197125573 cites W2313954812 @default.
- W2197125573 cites W2316886173 @default.
- W2197125573 cites W2327071220 @default.
- W2197125573 cites W2329055274 @default.
- W2197125573 cites W2962747928 @default.
- W2197125573 cites W2964175235 @default.
- W2197125573 cites W3099222361 @default.
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- W2197125573 cites W3101835793 @default.
- W2197125573 cites W3102429973 @default.
- W2197125573 cites W3103534698 @default.
- W2197125573 cites W3105992046 @default.
- W2197125573 cites W3106221144 @default.
- W2197125573 cites W3106529498 @default.
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- W2197125573 doi "https://doi.org/10.1063/1.4938089" @default.
- W2197125573 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26723656" @default.
- W2197125573 hasPublicationYear "2015" @default.
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