CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace: • sgcp • ex01 • first_simulation_run • resp • neb • wf
exercises:common:reading_list

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revisionPrevious revision
Next revision		Previous revision
exercises:common:reading_list [2022/11/14 14:15] – jglanexercises:common:reading_list [2023/12/05 13:43] (current) – [Papers] fnunes
Line 1: Line 1:
 ==== 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-Universität, Jürg Hutter+  * CPMD: Unified Approach for Molecular Dynamics and Density-Functional Theory, Roberto 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 Helgaker, Poul Jørgensen, Jeppe Olsen +  * 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)
- +
-Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, Attila Szabo +
- +
- +
- +
-==== Papers ==== +
- +
-CPMD: Unified Approach for Molecular Dynamics and Density-Functional Theory， R. Car and M. Parrinello +
- +
-Meta-dynamics：Escaping free-energy minima, Alessandro Laio and Michele Parrinello+
  
  
Line 27: Line 31:
  
 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 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 (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)
- +
-SCAN：Strongly Constrained and Appropriately Normed Semilocal Density Functional Jianwei Sun, Adrienn Ruzsinszky, and John P. Perdew+
  
-HSE：Hybrid functionals based on a screened Coulomb potential， Jochen Heyd and Gustavo E. Scuseria+  * 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 
  
  
Line 40: Line 48:
 Machine learning： Machine learning：
  
-BPNN：Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces Jörg Behler and Michele Parrinello+  * 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+  * 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.1668435312.txt.gz · Last modified: by jglan