Chenru Ji, Yueyang Zhang, Fuming Ying, Chen Zhou, Wei Wu
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引用次数: 0
Abstract
Valence bond (VB) theory is an ab initio approach that provides intuitive pictures and insights into chemical bonds and reaction mechanisms. This work integrates low-rank algorithms, including the resolution of the identity and the chain of spheres for exchange, into VB methods. These algorithms significantly improve the efficiency of VB calculations by reducing the computational expense and storage requirement of Fock matrix construction and integral transformations while preserving chemical accuracy. Historically, VB methods were limited to small or model systems due to these computational challenges. The adoption of low-rank techniques now enables efficient optimization of the full set of orbitals in ab initio VB theory, extending its applicability to molecular systems exceeding 100 atoms. The low-rank algorithm expands the scope of VB theory, allowing the study of larger and more realistic molecular systems from a VB perspective.
期刊介绍：
The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.
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