| Levy Constrained Search in Fock Space: An Alternative Approach to Noninteger Electron NumberSCI北大核心CSCD |
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| 作者单位： | 1. Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1, Canada;2. Department of Physics, North Carolina A & T State University, Greensboro, NC 27411, USA;3. Department of Chemistry, Duke University, Durham, NC 27708, USA;4. Department of Chemistry, Tulane University, New Orleans, LA 70118, USA |
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| 基金项目： | Compute Canada；NSERC；Canada Research Chairs |
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| 摘 要： |
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| 收稿时间： | 2017-09-25 |
Levy Constrained Search in Fock Space:An Alternative Approach to Noninteger Electron Number |
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| AYERS Paul W.,LEVY Mel. Levy Constrained Search in Fock Space:An Alternative Approach to Noninteger Electron Number[J]. Acta Physico-Chimica Sinica, 2018, 34(6): 625-630. DOI: 10.3866/PKU.WHXB201711071 |
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| Authors: | AYERS Paul W. LEVY Mel |
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| Affiliation: | 1. Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1, Canada;2. Department of Physics, North Carolina A & T State University, Greensboro, NC 27411, USA;3. Department of Chemistry, Duke University, Durham, NC 27708, USA;4. Department of Chemistry, Tulane University, New Orleans, LA 70118, USA |
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| Abstract: | By extending the Levy wavefunction constrained search to Fock Space,one can define a wavefunction constrained search for electron densities in systems having noninteger number of electrons.For pure-state v-representable densities,the results are equivalent to what one would obtain with the zero-temperature grand canonical ensemble.In other cases,the wavefunction constrained search in Fock space presents an upper bound to the grand canonical ensemble functional.One advantage of the Fock-space wavefunction constrained search functional over the zero-temperature grand-canonical ensemble constrained search functional is that certain specific excited states(i.e.,those that are not ground-statev-representable) are the stationary points of the Fock-space functional.However,a potential disadvantage of the Fock-space constrained search functional is that it is not convex. |
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| Keywords: | Density functional theory Levy constrained search functional Fock space Fractional electron number Excited-state density functional theory Universal density functional Zero temperature grand canonical ensemble Convexity |
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