One‐center expansion for pseudopotential matrix elements | Zendy

Pelissier M. | Zendy; Komiha N. | Zendy; Daudey J. P. | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Premium

One‐center expansion for pseudopotential matrix elements

Author(s) -

Pelissier M.,

Komiha N.,

Daudey J. P.

Publication year - 1988

Publication title -

journal of computational chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.907

H-Index - 188

eISSN - 1096-987X

pISSN - 0192-8651

DOI - 10.1002/jcc.540090404

Subject(s) - pseudopotential , projection (relational algebra) , operator (biology) , center (category theory) , basis (linear algebra) , slater integrals , matrix (chemical analysis) , set (abstract data type) , basis set , mathematics , quantum mechanics , computational chemistry , chemistry , physics , mathematical analysis , molecule , algorithm , geometry , computer science , repressor , chromatography , transcription factor , programming language , gene , crystallography , biochemistry

Semilocal pseudopotential operators can be expressed as a linear combination of nonlocal (projection) operators. Pseudopotential operator integrals over a molecular basis set are therefore reduced to linear combinations of overlap integrals products. Molecular calculations indicate that sufficient precision can be achieved with a limited number of nonlocal operators. Analytic derivatives of pseudopotential integrals are easily deduced and implemented in a standard quantum chemistry program.

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research