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[资源] 【分享】很好的计算参考书：Computational Nanoscience Do It Yourself

我这里有一本很好的计算参考资料：
《Computational Nanoscience Do It Yourself》

Methodological Foundations

  Introduction to Hartree-Fock and CI Methods
Volker Staemmler, Ruhr-Universit?t Bochum

Basis Sets, Accuracy, and Calibration in Quantum Chemistry
Thomas Müller, NIC/ZAM, Forschungszentrum Jülich

Introduction to Density Functional Theory and Exchange-Correlation Energy Functionals
Robert O. Jones, IFF, Forschungszentrum Jülich

The Pseudopotential Plane Wave Approach
Bernd Meyer, Ruhr-Universit?t Bochum

The Full-Potential Linearized Augmented Plane Wave Method
Stefan Blügel, Gustav Bihlmayer, IFF, Forschungszentrum Jülich

The Korringa-Kohn-Rostoker (KKR) Green Function Method
I. Electronic Structure of Periodic Systems
Phivos Mavropoulos, IFF, Forschungszentrum Jülich
Nikos Papanikolaou, Institute of Microelectronics, NCSR Demokritos, Athens, Greece

Molecular Dynamics - Vision and Reality
Godehard Sutmann, NIC/ZAM, Forschungszentrum Jülich

An Introduction to Ab Initio Molecular Dynamics Simulations
Dominik Marx, Ruhr-Universit?t Bochum

Advanced Concepts and Techniques

Beyond Hartree-Fock:
MP2 and Coupled Cluster Methods for Large Systems
Christof H?ttig, Forschungszentrum Karlsruhe

The Korringa-Kohn-Rostoker (KKR) Green Function Method
II. Impurities and Clusters in the Bulk and on Surfaces
Peter H. Dederichs, Samir Lounis, Rudolf Zeller, IFF, Forschungszentrum Jülich

The Optimized Effective Potential Method and LDA + U
Stefan Kurth, Stefano Pittalis, Freie Universit?t Berlin

Many-Body Perturbation Theory: The GW Approximation
Christoph Friedrich, Arno Schindlmayr, IFF, Forschungszentrum Jülich

Time-Dependent Density Functional Theory
Nikos Doltsinis, Ruhr-Universit?t Bochum

Free Energy and Rare Events in Molecular Dynamics
Nikos Doltsinis, Ruhr-Universit?t Bochum

Molecular Dynamics Beyond the Born-Oppenheimer Approximation: Mixed Quantum-Classical Approaches
Nikos Doltsinis, Ruhr-Universit?t Bochum

Computing Properties

Surface Phase Diagrams from Ab Initio Thermodynamics
Bernd Meyer, Ruhr-Universit?t Bochum

Spin-Polarized DFT Calculations and Magnetism
Rudolf Zeller, IFF, Forschungszentrum Jülich

Non-Collinear Magnetism: Exchange Parameter and TC
Gustav Bihlmayer, IFF, Forschungszentrum Jülich

Ab Initio Description of Electronic Transport
Daniel Wortmann, IFF, Forschungszentrum Jülich

Parallel Computing and Numerical Methods

Introduction to Parallel Computing
Bernd Mohr, NIC/ZAM, Forschungszentrum Jülich

Parallel Linear Algebra Methods
Bernd K?rfgen, Inge Gutheil, NIC/ZAM, Forschungszentrum Jülich

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