exercises:common:reading_list
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exercises:common:reading_list [2022/11/14 14:13] – created jglan | exercises:common:reading_list [2023/12/05 12:42] – [Papers] fnunes | ||
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- | Understanding Molecular Simulation From Algorithms to Applications, | + | ==== Books ==== |
- | Statistical Mechanics: Theory and Molecular Simulation, | + | * Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, Attila Szabo |
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+ | * Molecular Electronic-Structure Theory, Trygve Helgaker, Poul Jørgensen, and Jeppe Olsen | ||
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+ | * Electronic Structure: Basic Theory and Practical Methods, Richard M. Martin | ||
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+ | * Understanding Molecular Simulation From Algorithms to Applications, | ||
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+ | * Computer Simulation of Liquids: Second Edition, Michael P. Allen and Dominic J. Tildesley | ||
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+ | * Statistical Mechanics: Theory and Molecular Simulation, Mark E. Tuckerman | ||
+ | |||
+ | * Ab Initio Molecular Dynamics Basic Theory and Advanced Methods, Dominik Marx, Jürg Hutter | ||
+ | |||
+ | * Time-Dependent Density-Functional Theory: Concepts and Applications, | ||
- | 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, | + | ==== Papers ==== |
- | 电子结构: | + | * CPMD: Unified Approach for Molecular Dynamics and Density-Functional Theory, Roberto Car and Michele Parrinello (DOI: https:// |
- | Molecular Electronic-Structure Theory,作者:Trygve Helgaker, Poul Jørgensen, Jeppe Olsen | + | * Metadynamics: Escaping free-energy minima, Alessandro Laio and Michele Parrinello (DOI: https:// |
- | Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, | ||
- | 分子动力学相关论文: | + | Electronic Structure: |
- | CPMD论文:Unified Approach for Molecular Dynamics | + | * PBE:Generalized Gradient Approximation Made Simple, John P. Perdew, Kieron Burke, |
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+ | * SCAN: Strongly Constrained and Appropriately Normed Semilocal | ||
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+ | * HSE: Hybrid functionals based on a screened Coulomb potential, Jochen Heyd, Gustavo E. Scuseria, | ||
+ | |||
+ | * DFT-D-Grimme: | ||
- | 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 | ||
+ | Machine learning: | ||
+ | * BPNN: Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces, Jörg Behler and Michele Parrinello (DOI: https:// | ||
- | 电子结构类论文: | + | * 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:// |
- | + | ||
- | 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: | + | |
- | + | ||
- | + | ||
- | + | ||
- | 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 | + | |
exercises/common/reading_list.txt · Last modified: 2023/12/05 13:43 by fnunes