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ACS symposium series

The Use of Vector Processors in Quantum Chemistry

Martyn F. Guest, Stephen D. Wilson

Published Nov 6, 1981• 27 citations
Publisher

Abstract

Abstract The impact which vector processing computers are having on ab initio quantum chemical calculations will be considered, giving special emphasis to the experiences of United Kingdom scientists. Recent work using the CRAY-1 computer at the S.E.R.C. Daresbury Laboratory will be described. The CRAY-1 computer is at the centre of a network providing large scale computational facilities for universities in the U.K. Experience of running and subsequent vectorisation of certain standard ab initio packages will be discussed. Integral evaluation, self-consistent-field and orbital transformation phases of quantum chemical studies will be considered together with both the many-body perturbation theory and configuration mixing approaches to the electron correlation problem in molecules. Not only are improvements to the traditional algorithms which are made possible by the use of vector processors discussed, but also new areas of research which such computers open up are outlined. Future developments are considered briefly.

DOI
10.1021/bk-1981-0173.ch001

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Computational quantum chemistry is a theoretical approach that utilizes the principles of quantum mechanics to perform computations on the electronic structure of molecules and atoms. This method enables the prediction of properties such as molecular structure, energy, electron orbitals, and electron density. In the field of the first principles, or ab initio, which relies solely on computation and not on experimental data, mathematical understanding allows even those without a background in chemistry to perform molecular orbital computations. The computation of quantum chemistry is computationally intensive, making them highly applicable in the field of high-performance computing. However, initiating quantum chemistry can be challenging for newcomers due to the numerous specialized terms and complex equations from quantum mechanics and chemistry. Therefore, this paper aims to provide a clear and accessible compilation of the fundamental and essential algorithm of the Hartree- Fock method, from theory to implementation. The goal is to offer the minimum required knowledge, in an approachable manner, serving as a starting point for those interested in computational quantum chemistry.
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Abstract The accurate evaluation of electron correlations is highly necessary for the proper descriptions of the electronic structures in strongly correlated molecules, ranging from bond‐dissociating molecules, polyradicals, to large conjugated molecules and transition metal complexes. For this purpose, in this paper, a new ab‐initio quantum chemistry program Kylin 1.0 for electron correlation calculations at various quantum many‐body levels, including configuration interaction (CI), perturbation theory (PT), and density matrix renormalization group (DMRG), is presented. Furthermore, fundamental quantum chemistry methods such as Hartree‐Fock self‐consistent field (HF‐SCF) and the complete active space SCF (CASSCF) are also implemented. The Kylin 1.0 program possesses the following features: (1) a matrix product operator (MPO) formulation‐based efficient DMRG implementation for describing static electron correlation within a large active space composed of more than 100 orbitals, supporting both and symmetries; (2) an efficient second‐order DMRG‐self‐consistent field (SCF) implementation; (3) an externally contracted multi‐reference CI (MRCI) and Epstein‐Nesbet PT with DMRG reference wave functions for including the remaining dynamic electron correlation outside the large active spaces. In this paper, we introduce the capabilities and numerical benchmark examples of the Kylin 1.0 program.