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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, Roberto Car and Michele Parrinello (DOI: https://doi.org/10.1103/PhysRevLett.55.2471)
Meta-dynamics： Escaping free-energy minima, Alessandro Laio and Michele Parrinello (DOI: https://doi.org/10.1073/pnas.202427399)
Electronic Structure：
PBE：Generalized Gradient Approximation Made Simple, John P. Perdew, Kieron Burke, and Matthias Ernzerhof (DOI: https://doi.org/10.1103/PhysRevLett.77.3865)
SCAN： Strongly Constrained and Appropriately Normed Semilocal Density Functional, Jianwei Sun, Adrienn Ruzsinszky, and John P. Perdew (DOI: https://doi.org/10.1103/PhysRevLett.115.036402)
HSE： Hybrid functionals based on a screened Coulomb potential, Jochen Heyd, Gustavo E. Scuseria, and Matthias Ernzerhof (DOI: https://doi.org/10.1063/1.1564060)
DFT-D-Grimme: A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, Stefan Grimme, Jens Antony, Stephan Ehrlich, and Helge Krieg (DOI: https://doi.org/10.1063/1.3382344)
Machine learning：
BPNN： Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces, Jörg Behler and Michele Parrinello (DOI: https://doi.org/10.1103/PhysRevLett.98.146401)
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 (DOI: https://doi.org/10.1103/PhysRevLett.120.143001)