Dyall Hamiltonian
id:
dyall-hamiltonian-263-9849262
title:
Dyall Hamiltonian
text:
In quantum chemistry, the Dyall Hamiltonian is a modified Hamiltonian with two-electron nature. It can be written as follows: where labels i , j , … , a , b , … , r , s , … denote core, active and virtual orbitals respectively, ε i and ε r are the orbital energies of the involved orbitals, and E m n operators are the spin-traced operators a m α † a n α + a m β † a n β . These operators commute with S 2 and S z , therefore the application of these operators on a spin-pure function produces again
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https://en.wikipedia.org/wiki/Dyall_Hamiltonian
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date modified:
2022-07-15T21:46:26Z
main entity:
{"identifier":"Q3782869","url":"https://www.wikidata.org/entity/Q3782869"}
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