Aktives Raumbestimmungsprogramm, Aktives Raumbestimmungsverfahren und Informationsverarbeitungsvorrichtung

Details

Veröffentlichungs-Nr.

EP4730344

Anmeldetag

13. Oktober 2025

Veröffentlichung

22. April 2026

Rechtsraum

EP

IPC

G16C10/00

Abstract

An active space determination program causes a computer to execute a process including: acquiring occupation number data including data indicating time-series change of an electron occupation number in each of a plurality of molecular orbitals; computing a solution of a mathematical optimization model formulated with a constraint and an objective function, using the occupation number data as input, the constraint being that a sum of electron occupation numbers in the molecular orbitals is constant, the objective function giving a high evaluation to selection of a combination of molecular orbitals in which the time-series change of the electron occupation number has a negative correlation, relative to a combination of molecular orbitals in which the time-series change of the electron occupation number has a positive correlation, when selecting a subset to be used in quantum chemical calculation from among the molecular orbitals; and outputting a result of the computation.

Anmelder

Firma

FUJITSU LIMITED

Land

🇯🇵 Japan