Books
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
Papers
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