分子及凝聚态系统物性的计算模拟--从电子结构到分子动力学/***系列/中外物理学精品书系 pdf 夸克云 tct umd 下载 2025 azw3 kindle

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1 Introduction to Computer Simulati*** of Molecules and Condensed Matter

1.1 Born-Oppenheimer Approximation and the Born-Oppenheimer Potential Energy Surface

1.2 Categorization of the Tasks in Computer Simulati*** of Molecules and Condensed Matters

1.2.1 Electronic Structure Calculati***

1.2.2 Geometry Optimization, Stationary Points on PES, Local Minimum, and Transition State

1.2.3 Meta-Stable State and Transition State Searching

1.2.4 Molecular Dynamics for the Thermal Effects

1.2.5 Extensi*** of MD: Enhanced Sampling and Free-Energy Calculati***

1.2.6 Path Integral Simulati*** for the Quantum Nuclear Effects

1.3 Layout of the Book

2 Quantum Chemistry Methods and Density-Functional Theory

2.1 Wave-Function Based Method

2.1.1 The Hartree and Hartree-Fock Approximati***

2.1.2 Beyond the Hartree-Foek Approximation

2.2 Density-Functional Theory

2.2.1 Thomas-Fermi Theory

2.2.2 Density-Functional Theory

2.2.3 Exchange-Correlation Energy

2.2.4 Interpretation of the Kohn-Sham Energies

3 Pseudopotentials, Full Potential, and Basis Sets

3.1 Pseudopotential Method

3.1.1 Generation of the Pseudcpotential

3.1.2 Implicit Approximati***

3.1.2.1 Frozen Core

3.1.2.2 Core-Valence Linearization

3.1.2.3 Pseudoization

3.2 FP-（L）APW+lo Method

3.2.1 LAPW Basis Functi***

3.2.2 APW+lo Basis Functi***

3.2.3 Core States

3.2.4 Potential and Density

4 Many-Body Green Function Theory and the GW Approximation

4.1 Green Function Method

4.1.1 The Green Fhncticn

4.1.2 The Dyson Equation

4.1.3 Self-Energy: Hedin Equati***

4.1.4 The Quasiparticle Concept

4.2 GW Approximation

4.3 GoWo Al:proximation

4.4 Numerical Implementation of an All-Elctron GoWo Code: FHI-gap

4.4.1 Summary of the GoWo Equati***

4.4.2 The Mixed Basis

4.4.3 Matrix Form of the GoWo Equati***

4.4.4 Brillouin-Zone Integration of the Polarization

4.4.5 The Frequency Integration

4.4.6 Flowchart

5 Molecular Dynamics

5.1 Introduction to Molecular Dynamics

5.1.1 The Verlet Algorithm

5.1.2 The Velocity Verlet Algorithm

5.1.3 The Leap Frog Algorithm

5.2 Other Ensembles

5.2.1 Andersen Thermostat

5.2.2 Nose-Hoover Thermostat

5.2.3 Nose-Hoover Chain

5.2.4 Langevin Thermostat

5.2.5 Andersen and Parrinello-Rahman Barostats

5.3 Examples for Practical Simulati*** in Real Poly-Atomic Systems

6 Extension of Molecular Dynamics, Enhanced Sampling and the Free-Energy Calculati***

6.1 Umbrella Sampling and Adaptive Umbrella Sampling Methods

6.2 Metadynamics

6.3 Integrated Tempering Sampling

*** Thermodynamic Integration

7 Quantum Nuclear Effects

7.1 Path-Integral Molecular Simulati***

7.1.1 Path-Integral Representation of the Propagator

7.1.2 Path-Integral Representation of the Density Matrix

7.1.3 Statistical Mechanics: Path-Integral Molecular Simulati***

7.1.4 Staging and Normal-Mode Transformati***

7.1.5 Evaluation of the Zero-Point Energy

7.2 Extensi*** Beyond the Statistical Studies

7.2.1 Different Semiclassical Dynamical Methods

7.2.2 Centroid Molecular Dynamics and Ring-Polymer Molecular Dynamics

7.3 Free-Energy with Anharmonic QNEs

7.4 Examples

7.4.1 Impact of QNEs on Structures of the Water-Hydroxyl Overlayers on Transition Metal Surfaces

7.4.2 Impact of Quantum Nuclear Effects on the Strength of Hydrogen Bonds

7.4.3 Quantum Simulation of the Low-Temperature Metallic Liquid Hydrogen

7.5 Summary

Appendix A Useful Mathematical Relati***

A.1 Spherical Harmonics

A.2 Plane Waves

A.3 Fourier Transform

A.4 Spherical Coordinates

A.5 The Step（Heaviside） Function

Appendix B Expansion of a Non-Local Function

Appendix C The BrillouinoZone Integration

C.1 The Linear Tetrahedron Method

C.1.1 The Isoparametric Transfromation

C.1.2 Integrals in One Tetrahedron

C.1.3 The Integration Weights

C.2 Tetrahedron Method for q-Dependent Brillouin-Zone Integration

C.2.1 Isoparametric Transformation

C.2.2 The Integration Region

C.2.3 Polarizability

C.2.3.1 Polarisability on the Real Frequency Axis

C.2.3.2 Polarisability on the Imaginary Frequency Axis

Appendix D The Frequency Integration

References

Acknowledgements

王恩哥，北京大学物理学院教授、 院士、第三世界科学院院士、美国物理学会Feilow、英国物理学会Fellow。主要研究领域为轻元素纳米新材料探索及其物理性质、原子尺度上的表面生长动力学、受限系统中水的微观行为与特性等。发表研究论文300余篇。曾获 自然科学二等奖、第三世界科学院物理奖、德国洪堡研究奖、世界华人物理学会“亚洲成就奖”、陈嘉庚数理科学奖、何梁何利科学与进步奖、周培源物理奖、北京市科学技术一等奖、 杰出科技成就奖、香港“求是”青年学者奖等奖励。

李新征，北京大学物理学院副教授，主要从事凝聚态物理中一些计算方法的发展与应用研究。2000年毕业于武汉大学物理系。毕业后分别在 半导体所夏建白院士的研究组（硕士阶段）、德国马普学会Fritz-Haber研究所Matthias Scheffter教授的研究组（博士阶段）、以及伦敦大学学院Angelos Michaelides教授的研究组（博士后阶段）接触到电子结构与分子动力学层面的多种计算方法。2012年进入北京大学物理学院，2014年获自然科学基金委 青年科学基金资助。现任J.Phys.：Condens Matter，Chemical Physics杂志编委。

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