Variational Density Functional Calculations of Excited States via Direct Optimization
نویسندگان
چکیده
منابع مشابه
Quantal density functional theory of excited states.
We explain by quantal density functional theory the physics of mapping from any bound nondegenerate excited state of Schrödinger theory to an S system of noninteracting fermions with equivalent density and energy. The S system may be in a ground or excited state. In either case, the highest occupied eigenvalue is the negative of the ionization potential. We demonstrate this physics with example...
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Vitaly Glushkov 1,* and Mel Levy 2,3,4 1 Department of Physics, Electronics and Computer Systems, Oles Honchar Dnepropetrovsk National University, av. Yu.Gagarin 72, Dnipropetrovsk 49010, Ukraine 2 Department of Chemistry, Duke University, Durham, NC 27708, USA; [email protected] 3 Department of Physics, North Carolina A&T State University, Greensboro, NC 27411, USA 4 Department of Chemistry, Tu...
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Relativistic and electron correlation effects play a important role in the electronic structure of molecules containing heavy elements (main group elements, transition metals, lanthanide and actinide complexes). It is therefore mandatory to account for them in quantum mechanical methods used in theoretical chemistry, when investigating for instance the properties of heavy atoms and molecules in...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2020
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.0c00597