Levy Constrained Search in Fock Space: An Alternative Approach to Noninteger Electron NumberSCI北大核心CSCD |
| |
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 |
| |
基金项目: | Compute Canada;NSERC;Canada Research Chairs |
| |
摘 要: |
|
收稿时间: | 2017-09-25 |
Levy Constrained Search in Fock Space:An Alternative Approach to Noninteger Electron Number |
| |
Authors: | AYERS Paul W LEVY Mel |
| |
Institution: | 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 |
| |
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. |
| |
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 |
本文献已被 CNKI 维普 等数据库收录! |
| 点击此处可从《物理化学学报》浏览原始摘要信息 |
| 点击此处可从《物理化学学报》下载免费的PDF全文 |
|