Multi-reference many-body perturbation theory and coupled cluster developments

• Published in: Molecular physics Vol. 108; no. 21-23; pp. 2961 - 2974
• Main Author: Meissner, L.
• Format: Journal Article
• Language: English
• Published: Abingdon Taylor & Francis Group 10.11.2010; Taylor & Francis Ltd
• Subjects: Clusters; Direct reduction; electron correlation; Ground state; Joining; many-electron systems; Methods; Molecular physics; multi-reference coupled-cluster method; multi-reference perturbation theory; Partitioning; Perturbation theory; Quantum theory; quasi-degenerate states
• ISSN: 0026-8976; 1362-3028
• DOI: 10.1080/00268976.2010.522605

Multi-reference methods for the description of quasi-degenerate ground states and excited states of many-electron systems have been one of the main objectives of scientific activity at the Quantum Theory Project (QTP) University of Florida in Gainesville. The pioneering works by Dr. Per-Olov Löwdin on the partitioning technique, and important contributions to the development of multi-reference methods made by Dr. Monkhorst and Dr. Bartlett must be mentioned here. Dr. Bartlett, his group and its visitors have been especially active in this field. In this paper we describe some of the multi-reference developments, problems that have been faced and solved as well as those which still require solving. The focus is on multi-reference many-body perturbation theory and coupled-cluster approaches. We present recent advances and future perspectives in the development of these methods. Special attention is paid to two multi-reference approaches that seem very promising and have been either initiated or developed at QTP.