A Bond Order Dissection ANOVA Approach for Efficient Electronic Structure Calculations

摘要: In this article, we present a new decomposition approach for the efficient approximate calculation of electronic structure problem molecules. It is based on dimension-wise space underlying Schrodinger equation lives in, i.e. \(\mathbb{R}^{3(M+N)}\), where M number nuclei and N electrons. This similar to ANOVA-approach (analysis variance) which well-known in statistics. represents energy as finite sum contributions depend positions single nuclei, pairs triples so on. Under assumption locality wave functions, higher order terms expansion decay rapidly may therefore be omitted. Furthermore, additional are eliminated according bonding molecule. way, only local parts, small subsystems overall system, necessary total ground state energy. To determine required subsystems, employ molecular graph theory combined with knowledge. principle, subproblems approximately evaluated whatever technique appropriate, e.g. HF, CC, CI, or DFT. From these energies, system then put together telescoping like fashion. Thus, if size independent linear scaling directly obtained. We discuss details our apply it both, various test systems interferon alpha an example large biomolecule.