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Multilevel Density Functional Theory.

ABSTRACT: Following recent developments in multilevel embedding methods, we introduce a novel density matrix-based multilevel approach within the framework of density functional theory (DFT). In this multilevel DFT, the system is partitioned in an active and an inactive fragment, and all interactions are retained between the two parts. The decomposition of the total system is performed upon the density matrix. The orthogonality between the two parts is maintained by solving the Kohn-Sham equations in the MO basis for the active part only, while keeping the inactive density matrix frozen. This results in the reduction of computational cost. We outline the theory and implementation and discuss the differences and similarities with state-of-the-art DFT embedding methods. We present applications to aqueous solutions of methyloxirane and glycidol.

SUBMITTER: Marrazzini G

PROVIDER: S-EPMC7880574 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature

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Multilevel Density Functional Theory.

Marrazzini Gioia G Giovannini Tommaso T Scavino Marco M Egidi Franco F Cappelli Chiara C Koch Henrik H

Journal of chemical theory and computation 20210115 2

Following recent developments in multilevel embedding methods, we introduce a novel density matrix-based multilevel approach within the framework of density functional theory (DFT). In this multilevel DFT, the system is partitioned in an active and an inactive fragment, and all interactions are retained between the two parts. The decomposition of the total system is performed upon the density matrix. The orthogonality between the two parts is maintained by solving the Kohn-Sham equations in the ...[more]

PMID: 33449681

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