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--- exercises:common:reading_list [2022/11/14 14:14] – jglan
+++ exercises:common:reading_list [2023/12/05 13:43] (current) – [Papers] fnunes
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-Understanding Molecular Simulation From Algorithms to Applications, Daan Frenkel and Berend Smit
+==== Books ====
-Statistical Mechanics: Theory and Molecular Simulation, Mark E. Tuckerman
+  * 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
-Computer Simulation of Liquids: Second Edition, Michael P. Allen and Dominic J. Tildesley
-Ab Initio Molecular Dynamics Basic Theory and Advanced Methods, Dominik Marx, Ruhr-Universität, Jürg Hutter
+==== Papers ====
+  * CPMD: Unified Approach for Molecular Dynamics and Density-Functional Theory, Roberto Car and Michele Parrinello (DOI: https://doi.org/10.1103/PhysRevLett.55.2471)
-Molecular Electronic-Structure Theory, Trygve Helgaker, Poul Jørgensen, Jeppe Olsen
+  * Metadynamics: Escaping free-energy minima, Alessandro Laio and Michele Parrinello (DOI: https://doi.org/10.1073/pnas.202427399)
-Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, Attila Szabo
+  * 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)
-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 25: / Line 31: @@
 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 38: / Line 48: @@
 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)