exercises:common:reading_list
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exercises:common:reading_list [2023/12/05 12:41] – [Papers] fnunes | exercises:common:reading_list [2023/12/05 13:43] (current) – [Papers] fnunes | ||
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* Statistical Mechanics: Theory and Molecular Simulation, Mark E. Tuckerman | * Statistical Mechanics: Theory and Molecular Simulation, Mark E. Tuckerman | ||
- | * Ab Initio Molecular Dynamics Basic Theory and Advanced Methods, Dominik Marx, Jürg Hutter | + | * Ab Initio Molecular Dynamics Basic Theory and Advanced Methods, Dominik Marx and Jürg Hutter |
* Time-Dependent Density-Functional Theory: Concepts and Applications, | * Time-Dependent Density-Functional Theory: Concepts and Applications, | ||
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==== Papers ==== | ==== Papers ==== | ||
- | * Unordered List ItemCPMD: Unified Approach for Molecular Dynamics and Density-Functional Theory, Roberto Car and Michele Parrinello (DOI: https:// | + | * CPMD: Unified Approach for Molecular Dynamics and Density-Functional Theory, Roberto Car and Michele Parrinello (DOI: https:// |
- | * Unordered List ItemMeta-dynamics: | + | * Metadynamics: |
+ | |||
+ | * Real-time methods: Real-Time Time-Dependent Electronic Structure Theory, Xiaosong Li, Niranjan Govind, Christine Isborn, A. Eugene DePrince III, and Kenneth Lopata (DOI: https:// | ||
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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:// | ||
+ | |||
+ | * GAPW: The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations, | ||
* PBE:Generalized Gradient Approximation Made Simple, John P. Perdew, Kieron Burke, and Matthias Ernzerhof (DOI: https:// | * PBE:Generalized Gradient Approximation Made Simple, John P. Perdew, Kieron Burke, and Matthias Ernzerhof (DOI: https:// | ||
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* DFT-D-Grimme: | * DFT-D-Grimme: | ||
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Machine learning: | Machine learning: | ||
- | * Unordered List ItemBPNN: 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:// |
- | * Unordered List ItemDeepMD: 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.1701780085.txt.gz · Last modified: 2023/12/05 12:41 by fnunes