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exercises:common:reading_list [2023/12/04 13:11] – [Papers] fnunesexercises:common:reading_list [2023/12/05 13:43] (current) – [Papers] fnunes
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 ==== Books ==== ==== Books ====
  
-Understanding Molecular Simulation From Algorithms to Applications, Daan Frenkel and Berend Smit+  * 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 
 +  
 +  * Understanding Molecular Simulation From Algorithms to Applications, Daan Frenkel and Berend Smit 
 +  
 +  * Computer Simulation of Liquids: Second Edition, Michael P. Allen and Dominic J. Tildesley 
 +  
 +  * Statistical Mechanics: Theory and Molecular Simulation, Mark E. Tuckerman 
 +  
 +  * 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
  
-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 Molecular Dynamics Basic Theory and Advanced Methods, Dominik Marx, Ruhr-UniversitätJürg Hutter+  * CPMD: Unified Approach for Molecular Dynamics and Density-Functional TheoryRoberto Car and Michele Parrinello (DOI: https://doi.org/10.1103/PhysRevLett.55.2471)
  
 +  * Metadynamics: Escaping free-energy minima, Alessandro Laio and Michele Parrinello (DOI: https://doi.org/10.1073/pnas.202427399)
  
-Molecular Electronic-Structure Theory, Trygve HelgakerPoul JørgensenJeppe Olsen +  * Real-time methods: Real-Time Time-Dependent Electronic Structure Theory, Xiaosong LiNiranjan GovindChristine IsbornA. 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)
- +
-Modern Quantum Chemistry: Introduction to Advanced Electronic Structure TheoryAttila Szabo +
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- +
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-==== Papers ==== +
- +
-CPMD: Unified Approach for Molecular Dynamics and Density-Functional TheoryRoberto Car and Michele Parrinello (DOI: https://doi.org/10.1103/PhysRevLett.55.2471) +
- +
-Meta-dynamics: Escaping free-energy minimaAlessandro Laio and Michele Parrinello (DOI: https://doi.org/10.1073/pnas.202427399)+
  
  
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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)
  
-PBE:Generalized Gradient Approximation Made SimpleJohn P. PerdewKieron Burke, and Matthias Ernzerhof (DOI: https://doi.org/10.1103/PhysRevLett.77.3865) +  * GAPW: The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulationsGerald LippertJürg 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 methodMarcella Iannuzzi and Jürg Hutter (DOI: https://doi.org/10.1039/B615522G)
- +
-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)+  * 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)
  
-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:
  
-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)+  * 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)+  * 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.1701695463.txt.gz · Last modified: 2023/12/04 13:11 by fnunes