密度泛函理论：建立与应用

课程编码：1801010702I0P2001Y 英文名称：Density Functional Theory: The Establishment and Applications 课时：40 学分：2.00 课程属性：专业核心课 主讲教师：杜世萱等

This course is an elective course for graduate students major in condensed matter physics and computational materials. It focuses on the establishment of the density functional theory (DFT), the framework of DFT, and its applications. It provides basic and practical knowledge of computational condensed matter physics for graduate students who will be engaged in physics, chemistry, materials, and biology.

Quantum mechanics, solid state physics, or related course

第一章 Introduction to density functional theory 3.0学时 杜世萱
第1节 Why density functional theory
第2节 Basic concepts in solid-state physics
第二章 Density functional theory 9.0学时 张余洋
第1节 The atomic unit
第2节 The Born-Oppenheimer approximation
第3节 The Hartree approximation and Hartree-Fock approximation
第4节 The Thomas-Fermi Theory
第5节 The Hohenberg-Kohn theorems
第6节 The Kohn-Sham equation
第7节 The exchange-correlation functionals and local density approximation
第8节 The self-consistent solution of Kohn-Sham equations
第9节 The advantage and shortcomings of density functional theory
第三章 The total energy pseudopotential method: plane-wave basis-set 6.0学时 张余洋
第1节 The atomic pseudopotential
第2节 The Kohn-Sham equation in the momentum space
第3节 The supercell approximation and k-space sampling
第4节 The introduction of VASP and Quantum Espresso code
第四章 The total energy pseudopotential method: local-orbital basis-set 5.0学时 张余洋
第1节 The atomic orbital
第2节 The matrix elements and total energies with local orbital basis-set
第3节 The introduction of SIESTA/ABACUS code
第五章 The tight-binding method and empirical force fields 4.0学时 张余洋
第1节 The tight-binding method
第2节 The empirical force fields
第3节 The molecular mechanics and molecular dynamics
第六章 The applications in simple systems 7.0学时 杜世萱
第1节 Calculations for simple solids
第2节 Calculations for surfaces of solids
第3节 Calculations of vibrational frequencies
第4节 Calculations of molecules
第5节 Calculations of two-dimensional systems
第6节 Calculations of nano-particles
第七章 The applications in complex systems 6.0学时 张余洋
第1节 The adsorptions of molecules on metal substrates
第2节 The reaction barrier of chemical reactions
第3节 The phase transitions of solid-state materials

Professor Shixuan Du contributed many influential works on the nature of molecular assembly, graphene, silicene and other new two dimensional atomic/molecular crystals, and the growth mechanism of low-dimensional materials. She is the winner of the National Science Fund for Distinguished Young Scholars and the editorial board member of “ Journal of Physics, Condensed Matter”. She got the Award of the Chinese Young Women in Science Fellowship. As a Major Contributor, she won the 2013’s Outstanding Science and Technology Achievement Prize of the Chinese Academy of Sciences. She has published more than 150 journal articles including Science and Nature series. Professor Yu-Yang Zhang's research interest is to use quantum-mechanical calculations based on density functional theory (DFT) to understand the fundamental physics in materials and devices for future nano-electronics and energy-related applications. With such understandings, Professor Yu-Yang Zhang design novel materials with optimized properties for practical applications. Professor Yu-Yang Zhang's previous and current research projects include first-principles calculations of structure-properties correlations of solid-state materials ranging from crystals, surfaces, interface, to various nano-structures. In particular, Professor Yu-Yang Zhang study: (1)Organic-inorganic interface: the atomic configurations, electronic and magnetic properties, and dynamic behaviors; (2) Low-dimensional materials: Kondo effect in magnetic nano-structures, self-formation of transition metal dichalcogenides (TMDs), the interaction between nano-crystals, and so on.(3) Surface catalysis and photocatalysis processes: reaction pahs and mechanisms with various catalysts, ranging from simple noble metal surfaces to complex oxide interfaces; (4) Materials for energyapplications: lithium intercalation/transport in electrodes/electrolyte, ionic conductivity in solid oxide fuel cells (SOFCs).