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Understanding Molecular Simulation From Algorithms to Applications, Daan Frenkel and Berend Smit

Statistical Mechanics: Theory and Molecular Simulation, Mark E. Tuckerman

Computer Simulation of Liquids: Second Edition, Michael P. Allen and Dominic J. Tildesley

Ab Initio Molecular Dynamics Basic Theory and Advanced Methods, Dominik Marx, Ruhr-Universität, Jürg Hutter

Molecular Electronic-Structure Theory, Trygve Helgaker, Poul Jørgensen, Jeppe Olsen

Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, Attila Szabo


CPMD: Unified Approach for Molecular Dynamics and Density-Functional Theory, R. Car and M. Parrinello

Meta-dynamics:Escaping free-energy minima, Alessandro Laio and Michele Parrinello

Electronic Structure:

PBE:Generalized Gradient Approximation Made Simple John P. Perdew, Kieron Burke, and Matthias Ernzerhof

SCAN:Strongly Constrained and Appropriately Normed Semilocal Density Functional Jianwei Sun, Adrienn Ruzsinszky, and John P. Perdew

HSE:Hybrid functionals based on a screened Coulomb potential, Jochen Heyd and Gustavo E. Scuseria

DFT-D-Grimme: A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Machine learning:

BPNN:Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces Jörg Behler and Michele Parrinello

DeepMD:Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics, Linfeng Zhang, Jiequn Han, Han Wang, Roberto Car, and Weinan E

exercises/common/reading_list.txt · Last modified: 2022/11/14 14:15 by jglan