Efficient update of determinants for many-electron wave function overlaps

DOI10.1016/j.cpc.2020.107521zbMath1523.81041OpenAlexW3047390991MaRDI QIDQ6040987

Marin Sapunar, José R. Herrero, Enrique S. Quintana-Ortí, Davor Davidović, Pedro Alonso-Jordá

Publication date: 25 May 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: http://hdl.handle.net/2117/333773

zbMATH Keywords

determinanthigh performance computingsurface hoppingnonadiabatic dynamicsLu factorization

Mathematics Subject Classification ID

Determinantal varieties (14M12) Quantum computation (81P68) Electromagnetic interaction; quantum electrodynamics (81V10) Spaces determined by compactness or summability properties (nuclear spaces, Schwartz spaces, Montel spaces, etc.) (46A11) Motion of charged particles (78A35) Commutative rings defined by factorization properties (e.g., atomic, factorial, half-factorial) (13F15) Complexity and performance of numerical algorithms (65Y20) Statistical thermodynamics (82B30)

Cites Work

• LAPACK Users' Guide
• A set of level 3 basic linear algebra subprograms
• Unnamed Item
• Unnamed Item

This page was built for publication: Efficient update of determinants for many-electron wave function overlaps