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YAMBO Code
Yambo is a computer software package for studying many-body theory aspects of solids and molecule systems. It calculates the excited state properties of physical systems from first principles, e.g., from quantum mechanics law without the use of empirical data. It is an open-source software released under the GNU General Public License (GPL). However the main development repository is private and only a subset of the features available in the private repository are cloned into the public repository and thus distributed. Excited state properties Yambo can calculate: *Quasiparticle energies: plasmon pole, COHSEX approximation, or real-axis *Lifetimes within the GW approximation *Optical absorption: RPA, Bethe Salpeter with or without Tamm-Dancoff approximation, TDDFT in TD-LDA or LRC *Electron energy loss spectroscopy *Dynamical polarizability *electron-phonon coupling (static and dynamic perturbation theory) *magneto optical properties *surface spectroscopy Physical systems Yambo ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Optical Absorption
In physics, absorption of electromagnetic radiation is how matter (typically electrons bound in atoms) takes up a photon's energy — and so transforms electromagnetic energy into internal energy of the absorber (for example, thermal energy). A notable effect is attenuation, or the gradual reduction of the intensity of light waves as they propagate through a medium. Although the absorption of waves does not usually depend on their intensity (linear absorption), in certain conditions (optics) the medium's transparency changes by a factor that varies as a function of wave intensity, and saturable absorption (or nonlinear absorption) occurs. Quantifying absorption Many approaches can potentially quantify radiation absorption, with key examples following. * The absorption coefficient along with some closely related derived quantities * The attenuation coefficient (NB used infrequently with meaning synonymous with "absorption coefficient") * The Molar attenuation coefficient (als ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
PWscf
Quantum ESPRESSO is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License. It is based on density-functional theory, plane wave basis sets, and pseudopotentials (both norm-conserving and ultrasoft). ESPRESSO is an acronym for opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization. The core plane wave DFT functions of QE are provided by the PWscf component (PWscf previously existed as an independent project). PWscf (Plane-Wave Self-Consistent Field) is a set of programs for electronic structure calculations within density functional theory and density functional perturbation theory, using plane wave basis sets and pseudopotentials. The software is released under the GNU General Public License. The latest version QE-7.1 was released on 16 June 2022. Quantum ESPRESSO Project Quantum ESPRESSO is an open initiative of the CNR-IOM DEMOCRIT ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
ABINIT
ABINIT is an open-source suite of programs for materials science, distributed under the GNU General Public License. ABINIT implements density functional theory, using a plane wave basis set and pseudopotentials, to compute the electronic density and derived properties of materials ranging from molecules to surfaces to solids. It is developed collaboratively by researchers throughout the world. A web-based easy-to-use graphical version, which includes access to a limited set of ABINIT's full functionality, is available for free use through the nanohub. The latest version 9.6.1 was released on October 04, 2021. Overview ABINIT implements density functional theory by solving the Kohn–Sham equations describing the electrons in a material, expanded in a plane wave basis set and using a self-consistent conjugate gradient method to determine the energy minimum. Computational efficiency is achieved through the use of fast Fourier transforms, and pseudopotentials to describe core electr ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Pseudopotential
In physics, a pseudopotential or effective potential is used as an approximation for the simplified description of complex systems. Applications include atomic physics and neutron scattering. The pseudopotential approximation was first introduced by Hans Hellmann in 1934. Atomic physics The pseudopotential is an attempt to replace the complicated effects of the motion of the core (i.e. non- valence) electrons of an atom and its nucleus with an effective potential, or pseudopotential, so that the Schrödinger equation contains a modified effective potential term instead of the Coulombic potential term for core electrons normally found in the Schrödinger equation. The pseudopotential is an effective potential constructed to replace the atomic all-electron potential (full-potential) such that core states are eliminated ''and'' the valence electrons are described by pseudo-wavefunctions with significantly fewer nodes. This allows the pseudo-wavefunctions to be described with far ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Plane Wave
In physics, a plane wave is a special case of wave or field: a physical quantity whose value, at any moment, is constant through any plane that is perpendicular to a fixed direction in space. For any position \vec x in space and any time t, the value of such a field can be written as :F(\vec x,t) = G(\vec x \cdot \vec n, t), where \vec n is a unit-length vector, and G(d,t) is a function that gives the field's value as dependent on only two real parameters: the time t, and the scalar-valued displacement d = \vec x \cdot \vec n of the point \vec x along the direction \vec n. The displacement is constant over each plane perpendicular to \vec n. The values of the field F may be scalars, vectors, or any other physical or mathematical quantity. They can be complex numbers, as in a complex exponential plane wave. When the values of F are vectors, the wave is said to be a longitudinal wave if the vectors are always collinear with the vector \vec n, and a transverse wave if they ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Bethe–Salpeter Equation
The Bethe–Salpeter equation (named after Hans Bethe and Edwin Salpeter) describes the bound states of a two-body (particles) quantum field theoretical system in a relativistically covariant formalism. The equation was actually first published in 1950 at the end of a paper by Yoichiro Nambu, but without derivation. Due to its generality and its application in many branches of theoretical physics, the Bethe–Salpeter equation appears in many different forms. One form, that is quite often used in high energy physics is : \Gamma(P,p) =\int\!\frac \; K(P,p,k)\, S(k-\tfrac) \,\Gamma(P,k)\, S(k+\tfrac) where ''Γ'' is the Bethe–Salpeter amplitude, ''K'' the interaction and ''S'' the propagators of the two participating particles. In quantum theory, bound states are objects with lifetimes that are much longer than the time-scale of the interaction ruling their structure (otherwise they are called resonances). Thus the constituents interact essentially infinitely many times. By ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Time-dependent Density Functional Theory
Time-dependent density-functional theory (TDDFT) is a quantum mechanical theory used in physics and chemistry to investigate the properties and dynamics of many-body systems in the presence of time-dependent potentials, such as electric or magnetic fields. The effect of such fields on molecules and solids can be studied with TDDFT to extract features like excitation energies, frequency-dependent response properties, and photoabsorption spectra. TDDFT is an extension of density-functional theory (DFT), and the conceptual and computational foundations are analogous – to show that the (time-dependent) wave function is equivalent to the (time-dependent) electronic density, and then to derive the effective potential of a fictitious non-interacting system which returns the same density as any given interacting system. The issue of constructing such a system is more complex for TDDFT, most notably because the time-dependent effective potential at any given instant depends on th ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Spinor
In geometry and physics, spinors are elements of a complex vector space that can be associated with Euclidean space. Like geometric vectors and more general tensors, spinors transform linearly when the Euclidean space is subjected to a slight (infinitesimal) rotation. Unlike vectors and tensors, a spinor transforms to its negative when the space is continuously rotated through a complete turn from 0° to 360° (see picture). This property characterizes spinors: spinors can be viewed as the "square roots" of vectors (although this is inaccurate and may be misleading; they are better viewed as "square roots" of sections of vector bundles – in the case of the exterior algebra bundle of the cotangent bundle, they thus become "square roots" of differential forms). It is also possible to associate a substantially similar notion of spinor to Minkowski space, in which case the Lorentz transformations of special relativity play the role of rotations. Spinors were introduced in geome ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Wave Function
A wave function in quantum physics is a mathematical description of the quantum state of an isolated quantum system. The wave function is a complex-valued probability amplitude, and the probabilities for the possible results of measurements made on the system can be derived from it. The most common symbols for a wave function are the Greek letters and (lower-case and capital psi, respectively). The wave function is a function of the degrees of freedom corresponding to some maximal set of commuting observables. Once such a representation is chosen, the wave function can be derived from the quantum state. For a given system, the choice of which commuting degrees of freedom to use is not unique, and correspondingly the domain of the wave function is also not unique. For instance, it may be taken to be a function of all the position coordinates of the particles over position space, or the momenta of all the particles over momentum space; the two are related by a Fourier tran ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Spin Polarization
Spin polarization is the degree to which the spin, i.e., the intrinsic angular momentum of elementary particles, is aligned with a given direction. This property may pertain to the spin, hence to the magnetic moment, of conduction electrons in ferromagnetic metals, such as iron, giving rise to spin-polarized currents. It may refer to (static) spin waves, preferential correlation of spin orientation with ordered lattices (semiconductors or insulators). It may also pertain to beams of particles, produced for particular aims, such as polarized neutron scattering or muon spin spectroscopy. Spin polarization of electrons or of nuclei, often called simply magnetization, is also produced by the application of a magnetic field. Curie law is used to produce an induction signal in Electron spin resonance (ESR or EPR) and in Nuclear magnetic resonance (NMR). Spin polarization is also important for spintronics, a branch of electronics. Magnetic semiconductors are being researched as possib ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Polymer
A polymer (; Greek '' poly-'', "many" + ''-mer'', "part") is a substance or material consisting of very large molecules called macromolecules, composed of many repeating subunits. Due to their broad spectrum of properties, both synthetic and natural polymers play essential and ubiquitous roles in everyday life. Polymers range from familiar synthetic plastics such as polystyrene to natural biopolymers such as DNA and proteins that are fundamental to biological structure and function. Polymers, both natural and synthetic, are created via polymerization of many small molecules, known as monomers. Their consequently large molecular mass, relative to small molecule compounds, produces unique physical properties including toughness, high elasticity, viscoelasticity, and a tendency to form amorphous and semicrystalline structures rather than crystals. The term "polymer" derives from the Greek word πολύς (''polus'', meaning "many, much") and μέρος (''meros'' ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
