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exercises:common:reading_list [2023/12/05 12:41] – [Papers] fnunesexercises:common:reading_list [2023/12/05 13:23] – 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, Carsten A. Ullrich   * Time-Dependent Density-Functional Theory: Concepts and Applications, Carsten A. Ullrich
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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://doi.org/10.1103/PhysRevLett.55.2471)+  * CPMD: Unified Approach for Molecular Dynamics and Density-Functional Theory, Roberto Car and Michele Parrinello (DOI: https://doi.org/10.1103/PhysRevLett.55.2471)
  
-  * Unordered List ItemMeta-dynamics： Escaping free-energy minima, Alessandro Laio and Michele Parrinello (DOI: https://doi.org/10.1073/pnas.202427399)+  * Metadynamics： Escaping free-energy minima, Alessandro Laio and Michele Parrinello (DOI: https://doi.org/10.1073/pnas.202427399) 
 + 
 +  * 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://doi.org/10.1021/acs.chemrev.0c00223); Real-time time-dependent electronic structure theory, Joshua J. Goings, Patrick J. Lestrange, and Xiaosong Li (DOI: https://doi.org/10.1002/wcms.1341)
  
  
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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://doi.org/10.1080/002689797170220)
 +
 +  * GAPW: The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations, Gerald Lippert, Jürg Hutter, and Michele Parrinello (DOI: https://doi.org/10.1007/s002140050523); All-electron ab-initio molecular dynamics, Matthias Krack and Michele Parrinello (DOI: https://doi.org/10.1039/B001167N); Inner-shell spectroscopy by the Gaussian and augmented plane wave method, Marcella Iannuzzi and Jürg Hutter (DOI: https://doi.org/10.1039/B615522G)
  
   * PBE：Generalized Gradient Approximation Made Simple, John P. Perdew, Kieron Burke, and Matthias Ernzerhof (DOI: https://doi.org/10.1103/PhysRevLett.77.3865)   * PBE：Generalized Gradient Approximation Made Simple, John P. Perdew, Kieron Burke, and Matthias Ernzerhof (DOI: https://doi.org/10.1103/PhysRevLett.77.3865)
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   * 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)   * 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)
 +
  
  
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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://doi.org/10.1103/PhysRevLett.98.146401)+  * 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)
  
-  * 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://doi.org/10.1103/PhysRevLett.120.143001)+  * 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)
  
  
exercises/common/reading_list.txt · Last modified: 2023/12/05 13:43 by fnunes