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Understanding Molecular Simulation From Algorithms to Applications, 作者： Daan Frenkel and Berend Smit
Statistical Mechanics: Theory and Molecular Simulation, 作者： Mark E. Tuckerman
Computer Simulation of Liquids: Second Edition， 作者：Michael P. Allen and Dominic J. Tildesley
从头计算法分子动力学：
Ab Initio Molecular Dynamics Basic Theory and Advanced Methods, 作者：Dominik Marx, Ruhr-Universität, Jürg Hutter
电子结构：
Molecular Electronic-Structure Theory，作者：Trygve Helgaker, Poul Jørgensen, Jeppe Olsen
Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory,作者：Attila Szabo
分子动力学相关论文：
CPMD论文：Unified Approach for Molecular Dynamics and Density-Functional Theory， R. Car and M. Parrinello
Meta-dynamics论文：Escaping free-energy minima, Alessandro Laio and Michele Parrinello
CSVR控温器论文：Canonical sampling through velocity rescaling， Giovanni Bussi, Davide Donadio, and Michele Parrinello
TRPMD控温论文：How to remove the spurious resonances from ring polymer molecular dynamicsHow to remove the spurious resonances from ring polymer molecular dynamicsTRPMD控温论文：How to remove the spurious resonances from ring polymer molecular dynamics
电子结构类论文：
PBE论文：Generalized Gradient Approximation Made Simple John P. Perdew, Kieron Burke, and Matthias Ernzerhof
SCAN论文：Strongly Constrained and Appropriately Normed Semilocal Density Functional Jianwei Sun, Adrienn Ruzsinszky, and John P. Perdew
HSE论文：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
机器学习类论文：
BPNN神经网络论文：Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces Jörg Behler and Michele Parrinello
DeepMD论文：Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics, Linfeng Zhang, Jiequn Han, Han Wang, Roberto Car, and Weinan E