Variation-Perturbation Method for Excited States
نویسندگان
چکیده
منابع مشابه
Pyrazine excited states revisited using the extended multi-state complete active space second-order perturbation method.
We demonstrate that the recently developed extended multi-state complete active space second-order perturbation theory (XMS-CASPT2) [Shiozaki et al., J. Chem. Phys., 2011, 135, 081106] provides qualitatively correct potential energy surfaces for low-lying excited singlet states of pyrazine, while the potential energy surfaces of the standard MS-CASPT2 methods are ill-behaved near the crossing p...
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In a recent paper (Phys. Rev. B 59, 9699 (1999)), Chandross and Hicks claim to present a new density matrix renormalisation group (DMRG) method for dealing with excited states of quantum lattice models. The proposed improvement to the DMRG—the inclusion of excited state wave functions in addition to the ground state in the density matrix when calculating excitations— is in fact standard pratice...
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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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ژورنال
عنوان ژورنال: Physical Review
سال: 1961
ISSN: 0031-899X
DOI: 10.1103/physrev.122.491