The treatment of exchange in path integral simulations via an approximate pseudopotential | Zendy

Randall W. Hall | Zendy

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The treatment of exchange in path integral simulations via an approximate pseudopotential

Author(s) -

Randall W. Hall

Publication year - 1988

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.454805

Subject(s) - propagator , pseudopotential , path integral formulation , fermion , harmonic , ideal (ethics) , ideal gas , path (computing) , physics , quantum mechanics , mathematics , quantum electrodynamics , quantum , philosophy , epistemology , computer science , programming language

An approximate form that includes the effects of exchange is suggested for the short time propagator used in path integral simulations. The form is inspired physically by the approximation made in Hartree–Fock treatments of atoms and molecules. The approximate propagator is used with quantitative accuracy in two systems: an ideal gas of fermions localized in a three‐dimensional harmonic well and the triplet state of the sodium dimer.

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