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