费曼图 Feynman diagram

In theoretical physics, a Feynman diagram is a pictorial representation of the mathematical expressions describing the behavior and interaction of subatomic particles. The scheme is named after American physicist Richard Feynman, who introduced the diagrams in 1948. The interaction of subatomic particles can be complex and difficult to understand; Feynman diagrams give a simple visualization of what would otherwise be an arcane and abstract formula. According to David Kaiser, “Since the mi … 继续阅读费曼图 Feynman diagram

路径积分表述 Path integral formulation

The path integral formulation is a description in quantum mechanics that generalizes the action principle of classical mechanics. It replaces the classical notion of a single, unique classical trajectory for a system with a sum, or functional integral, over an infinity of quantum-mechanically possible trajectories to compute a quantum amplitude. This formulation has proven crucial to the subsequent development of theoretical physics, because manifest Lorentz covariance (time and space components … 继续阅读路径积分表述 Path integral formulation

哈特里-福克方法 Hartree–Fock method

In computational physics and chemistry, the Hartree–Fock (HF) method is a method of approximation for the determination of the wave function and the energy of a quantum many-body system in a stationary state. The Hartree–Fock method often assumes that the exact N-body wave function of the system can be approximated by a single Slater determinant (in the case where the particles are fermions) or by a single permanent (in the case of bosons) of N spin-orbitals. By invoking the variational method, … 继续阅读哈特里-福克方法 Hartree–Fock method

密度泛函理论 Density functional theory

Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spati … 继续阅读密度泛函理论 Density functional theory

线性缀加平面波法 Linearized augmented-plane-wave method

The linearized augmented-plane-wave method (LAPW) is an implementation of Kohn-Sham density functional theory (DFT) adapted to periodic materials. It typically goes along with the treatment of both valence and core electrons on the same footing in the context of DFT and the treatment of the full potential and charge density without any shape approximation. This is often referred to as the all-electron full-potential linearized augmented-plane-wave method (FLAPW). It does not rely on the pseudopo … 继续阅读线性缀加平面波法 Linearized augmented-plane-wave method

K·p微扰论 k·p perturbation theory

In solid-state physics, the k·p perturbation theory is an approximated semi-empirical approach for calculating the band structure (particularly effective mass) and optical properties of crystalline solids. It is pronounced “k dot p”, and is also called the “k·p method”. This theory has been applied specifically in the framework of the Luttinger–Kohn model (after Joaquin Mazdak Luttinger and Walter Kohn), and of the Kane model (after Evan O. Kane). 参考资料: https://en.wikiped … 继续阅读K·p微扰论 k·p perturbation theory

玻戈留玻夫变换 Bogoliubov transformation

In theoretical physics, the Bogoliubov transformation, also known as the Bogoliubov–Valatin transformation, was independently developed in 1958 by Nikolay Bogolyubov and John George Valatin for finding solutions of BCS theory in a homogeneous system. The Bogoliubov transformation is an isomorphism of either the canonical commutation relation algebra or canonical anticommutation relation algebra. This induces an autoequivalence on the respective representations. The Bogoliubov transformation is o … 继续阅读玻戈留玻夫变换 Bogoliubov transformation

爱因斯坦-布里渊-克勒方法/EBK方法 Einstein–Brillouin–Keller method

The Einstein–Brillouin–Keller method (EBK) is a semiclassical method (named after Albert Einstein, Léon Brillouin, and Joseph B. Keller) used to compute eigenvalues in quantum-mechanical systems. EBK quantization is an improvement from Bohr-Sommerfeld quantization which did not consider the caustic phase jumps at classical turning points. This procedure is able to reproduce exactly the spectrum of the 3D harmonic oscillator, particle in a box, and even the relativistic fine structure of the hydr … 继续阅读爱因斯坦-布里渊-克勒方法/EBK方法 Einstein–Brillouin–Keller method

Wyckoff位置 Wyckoff Positions

In crystallography, a Wyckoff position is a point belonging to a set of points for which site symmetry groups are conjugate subgroups of the space group. Crystallography tables give the Wyckoff positions for different space groups. For any point in a unit cell, given by fractional coordinates, you can apply a symmetry operation to this point. In some cases it will move to new coordinates, while in other cases the point will remain unaffected. For example, reflecting across a mirror plane will sw … 继续阅读Wyckoff位置 Wyckoff Positions