DoNOF: an open-source implementation of natural-orbital-functional-based methods for quantum chemistry

DOI10.1016/j.cpc.2020.107651zbMath1526.46050arXiv2004.06142OpenAlexW3017248187WikidataQ115045150 ScholiaQ115045150MaRDI QIDQ6045171

Ion Mitxelena, Mario Piris

Publication date: 26 May 2023

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

Full work available at URL: https://arxiv.org/abs/2004.06142

zbMATH Keywords

natural orbital functional theoryreduced-density matrix

Mathematics Subject Classification ID

General mathematical topics and methods in quantum theory (81Q99) Applications of functional analysis in probability theory and statistics (46N30)

Related Items (1)

An exact one-particle theory of bosonic excitations: from a generalized Hohenberg–Kohn theorem to convexified N-representability

Cites Work

• Unnamed Item
• Analytic second-order energy derivatives in natural orbital functional theory
• Natural Orbitals in the Quantum Theory of Two-Electron Systems
• Theoretical and Quantum Chemistry at the Dawn of the 21st Century

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