Chapter 1: QM/MM with Auxiliary DFT in deMon2k

Juan D. Samaniego-Rojas, Luis Ignacio Hernández-Segura, Luis López-Sosa, Rogelio I. Delgado-Venegas, Badhin Gomez, Jean Christophe Lambry, Aurelien De La Lande, Tzonka Mineva, José Alejandre, Bernardo A. Zúñiga-Gutiérrez, Roberto Flores-Moreno, Patrizia Calaminici, Gerald Geudtner, Andreas M. Köster

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2 Citas (Scopus)

Resumen

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.

Idioma originalInglés
Título de la publicación alojadaMultiscale Dynamics Simulations Nano and Nano-bio Systems in Complex Environments
EditoresDennis R. Salahub, Dongqing Wei
EditorialRoyal Society of Chemistry
Páginas1-54
Número de páginas54
Edición22
DOI
EstadoPublicada - 2022

Serie de la publicación

NombreRSC Theoretical and Computational Chemistry Series
Número22
Volumen2022-January
ISSN (versión impresa)2041-3181
ISSN (versión digital)2041-319X

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