exercises:common:reading_list
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exercises:common:reading_list [2023/12/04 13:11] – [Papers] fnunes | exercises:common:reading_list [2023/12/05 13:43] (current) – [Papers] fnunes | ||
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==== Books ==== | ==== Books ==== | ||
- | Understanding Molecular Simulation From Algorithms to Applications, | + | * Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, Attila Szabo |
+ | |||
+ | * Molecular Electronic-Structure Theory, Trygve Helgaker, Poul Jørgensen, and Jeppe Olsen | ||
+ | |||
+ | * 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 | ||
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+ | * Ab Initio Molecular Dynamics Basic Theory and Advanced Methods, Dominik Marx and Jürg Hutter | ||
+ | |||
+ | * Time-Dependent Density-Functional Theory: Concepts and Applications, | ||
- | Statistical Mechanics: Theory and Molecular Simulation, Mark E. Tuckerman | ||
- | Computer Simulation of Liquids: Second Edition, Michael P. Allen and Dominic J. Tildesley | ||
+ | ==== Papers ==== | ||
- | Ab Initio | + | * CPMD: Unified Approach for Molecular Dynamics and Density-Functional Theory, Roberto Car and Michele Parrinello (DOI: https:// |
+ | * Metadynamics: | ||
- | Molecular Electronic-Structure Theory, | + | * Real-time methods: Real-Time Time-Dependent Electronic |
- | + | ||
- | Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, Attila Szabo | + | |
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- | + | ||
- | + | ||
- | ==== Papers ==== | + | |
- | + | ||
- | CPMD: Unified Approach for Molecular Dynamics and Density-Functional Theory, Roberto Car and Michele Parrinello | + | |
- | + | ||
- | Meta-dynamics: Escaping free-energy minima, Alessandro Laio and Michele Parrinello | + | |
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Electronic Structure: | Electronic Structure: | ||
+ | * GPW: A hybrid Gaussian and plane wave density functional scheme, Gerald Lippert, Jürg Hutter, and Michele Parrinello (DOI: https:// | ||
- | PBE:Generalized Gradient Approximation Made Simple, John P. Perdew, Kieron Burke, and Matthias Ernzerhof | + | * GAPW: The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations, Gerald Lippert, Jürg Hutter, and Michele Parrinello |
- | + | ||
- | SCAN: Strongly Constrained | + | |
- | HSE: Hybrid functionals based on a screened Coulomb potential, Jochen Heyd, Gustavo E. Scuseria, and Matthias Ernzerhof (DOI: https:// | + | * PBE:Generalized Gradient Approximation Made Simple, John P. Perdew, Kieron Burke, and Matthias Ernzerhof (DOI: https:// |
+ | |||
+ | * SCAN: Strongly Constrained and Appropriately Normed Semilocal Density Functional, Jianwei Sun, Adrienn Ruzsinszky, and John P. Perdew (DOI: https:// | ||
+ | |||
+ | * HSE: Hybrid functionals based on a screened Coulomb potential, Jochen Heyd, Gustavo E. Scuseria, and Matthias Ernzerhof (DOI: https:// | ||
+ | |||
+ | * DFT-D-Grimme: | ||
- | DFT-D-Grimme: | ||
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Machine learning: | Machine learning: | ||
- | BPNN: Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces, Jörg Behler and Michele Parrinello (DOI: https:// | + | * BPNN: Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces, Jörg Behler and Michele Parrinello (DOI: https:// |
- | 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:// | + | * 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:// |
exercises/common/reading_list.1701695463.txt.gz · Last modified: 2023/12/04 13:11 by fnunes