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QM/MM with Auxiliary DFT

Abstract : This chapter describes the theoretical background of the quantum mechanical/molecular mechanical (QM/MM) implementation in deMon2k within the framework of auxiliary density functional theory (ADFT). It aims to give the reader an overview of the current state of the art of this QM/MM implementation and perspectives for its future development. To this end, we first derive the ADFT working equations for the QM and QM/MM energy and gradient expressions. Based on the joint QM/MM gradient expression, we present algorithms for QM/MM structure optimizations, transition-state searches and molecular dynamics simulations. The use of auxiliary density perturbation theory (ADPT) in the framework of QM/MM is discussed using illustrative implementations including analytic second-order ADFT energy derivatives, nuclear magnetic resonance chemical shift calculations and excited state calculations using time-dependent ADFT. The chapter closes with the description of a transformation program used to generate deMon2k QM/MM inputs.
Keywords : QM/MM deMon2k ADFT
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https://hal.archives-ouvertes.fr/hal-03452193
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Submitted on : Monday, August 1, 2022 - 4:30:55 PM
Last modification on : Thursday, August 4, 2022 - 5:31:15 PM

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Juan D Samaniego-Rojas, Luis-Ignacio Hernández-Segura, Luis López-Sosa, Rogelio I Delgado-Venegas, Badhin Gomez, et al.. QM/MM with Auxiliary DFT. Dennis R. Salahub; Dongqing Wei. Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments, 22, RSC, pp.1 - 54, 2021, Theoretical and Computational Chemistry Series, 978-1-83916-467-5. ⟨10.1039/9781839164668-00001⟩. ⟨hal-03452193⟩

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