A diagonalization-free optimization algorithm for solving Kohn-Sham equations of closed-shell molecules. | J Comput Chem;42(7): 492-504, 2021 Mar 15. | MEDLINE

Main content 1 Search 2 Footer 3

+A A -A High contrast

VHL Regional Portal

Information and Knowledge for Health

Subject descriptor lookup Advanced Search EVID@Easy

A diagonalization-free optimization algorithm for solving Kohn-Sham equations of closed-shell molecules.

Mrovec, Martin; Berger, J A.

Affiliation

Mrovec M; Department of Applied Mathematics, VSB - Technical University of Ostrava, Ostrava, Czech Republic.
Berger JA; IT4Innovations, VSB - Technical University of Ostrava, Ostrava, Czech Republic.

J Comput Chem ; 42(7): 492-504, 2021 Mar 15.

Article in En | MEDLINE | ID: mdl-33347643

Key words

Grassmann manifold; Kohn-Sham equations; constrained optimization; local minimizer; tangent set projection

Search on Google

Full text: 1 Collection: 01-internacional Database: MEDLINE Type of study: Clinical_trials / Prognostic_studies Language: En Journal: J Comput Chem Journal subject: QUIMICA Year: 2021 Document type: Article Affiliation country: Czech Republic

Search on Google

Full text: 1 Collection: 01-internacional Database: MEDLINE Type of study: Clinical_trials / Prognostic_studies Language: En Journal: J Comput Chem Journal subject: QUIMICA Year: 2021 Document type: Article Affiliation country: Czech Republic