Nonempirical method for calculating energies of molecular excited states with a single-determinant wave function

1990 ◽  
Vol 31 (2) ◽  
pp. 185-189 ◽  
Author(s):  
A. Ya. Tsaune ◽  
V. N. Glushkov
Keyword(s):  
Wave Function ◽  
Excited States ◽  
Nonempirical Method ◽  
Molecular Excited States

scholarly journals Computation of molecular excited states on IBM quantum computers using a discriminative variational quantum eigensolver

2020 ◽  
Vol 102 (6) ◽  
Author(s):  
Jules Tilly ◽  
Glenn Jones ◽  
Hongxiang Chen ◽  
Leonard Wossnig ◽  
Edward Grant
Keyword(s):  
Excited States ◽  
Quantum Computers ◽  
Molecular Excited States

Excitation Energies from a Partially Spin-Restricted Wave Function

2007 ◽  
Vol 3 (1) ◽  
pp. 65-69 ◽  
Author(s):  
V.N. Glushkov
Keyword(s):  
Wave Function ◽  
Excited States ◽  
Electron Correlation ◽  
Electronic Excitation ◽  
Slater Determinant ◽  
Molecular Orbitals ◽  
Reference Configuration ◽  
Excitation Energies ◽  
Hartree Fock ◽  
Natural Base

A singe Slater determinant consisting of restricted and unrestricted, in spins, parts is proposed to construct a reference configuration for singlet excited states having the same symmetry as the ground one. A partially restricted Hartree-Fock approach is developed to derive amended equations determining the spatial molecular orbitals for singlet excited states. They present the natural base to describe the electron correlation in excited states using the wellestablished spin-annihilated perturbation theories. The efficiency of the proposed method is demonstrated by calculations of electronic excitation energies for the Be atom and LiH molecule.

scholarly journals Temporal mapping of photochemical reactions and molecular excited states with carbon specificity

2016 ◽  
Vol 16 (4) ◽  
pp. 467-473 ◽  
Author(s):  
K. Wang ◽  
P. Murahari ◽  
K. Yokoyama ◽  
J. S. Lord ◽  
F. L. Pratt ◽  
...  
Keyword(s):  
Excited States ◽  
Photochemical Reactions ◽  
Molecular Excited States

scholarly journals Quantitative wave function analysis for excited states of transition metal complexes

2018 ◽  
Vol 361 ◽  
pp. 74-97 ◽  
Author(s):  
Sebastian Mai ◽  
Felix Plasser ◽  
Johann Dorn ◽  
Maria Fumanal ◽  
Chantal Daniel ◽  
...  
Keyword(s):  
Wave Function ◽  
Transition Metal ◽  
Metal Complexes ◽  
Excited States ◽  
Transition Metal Complexes ◽  
Function Analysis ◽  
Wave Function Analysis

Harnessing molecular excited states with Lanczos chains

2010 ◽  
Vol 22 (7) ◽  
pp. 074204 ◽  
Author(s):  
Stefano Baroni ◽  
Ralph Gebauer ◽  
O Bariş Malcioğlu ◽  
Yousef Saad ◽  
Paolo Umari ◽  
...  
Keyword(s):  
Excited States ◽  
Molecular Excited States
Sign in / Sign up

Export Citation Format

Share Document