|
Reptation Monte Carlo
Reptation Monte Carlo is a quantum Monte Carlo method. It is similar to Diffusion Monte Carlo, except that it works with paths rather than points. This has some advantages relating to calculating certain properties of the system under study that diffusion Monte Carlo has difficulty with. In both diffusion Monte Carlo and reptation Monte Carlo, the method first aims to solve the time-dependent Schrödinger equation in the imaginary time direction. When you propagate the Schrödinger equation in time, you get the dynamics of the system under study. When you propagate it in imaginary time, you get a system that tends towards the ground state of the system. When substituting it in place of t, the Schrodinger equation becomes identical with a diffusion equation. Diffusion equations can be solved by imagining a huge population of particles (sometimes called "walkers"), each diffusing in a way that solves the original equation. This is how diffusion Monte Carlo works. Reptation Monte C ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Monte Carlo
Quantum Monte Carlo encompasses a large family of computational methods whose common aim is the study of complex quantum systems. One of the major goals of these approaches is to provide a reliable solution (or an accurate approximation) of the quantum many-body problem. The diverse flavors of quantum Monte Carlo approaches all share the common use of the Monte Carlo method to handle the multi-dimensional integrals that arise in the different formulations of the many-body problem. Quantum Monte Carlo methods allow for a direct treatment and description of complex many-body effects encoded in the wave function, going beyond mean-field theory. In particular, there exist numerically exact and polynomially-scaling algorithms to exactly study static properties of boson systems without geometrical frustration. For fermions, there exist very good approximations to their static properties and numerically exact exponentially scaling quantum Monte Carlo algorithms, but none that are b ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Diffusion Monte Carlo
Diffusion Monte Carlo (DMC) or diffusion quantum Monte Carlo is a quantum Monte Carlo method that uses a Green's function to calculate low-lying energies of a quantum many-body Hamiltonian. Introduction and motivation of the algorithm Diffusion Monte Carlo has the potential to be numerically exact, meaning that it can find the exact ground state energy for any quantum system within a given error, but approximations must often be made and their impact must be assessed in particular cases. When actually attempting the calculation, one finds that for bosons, the algorithm scales as a polynomial with the system size, but for fermions, DMC scales exponentially with the system size. This makes exact large-scale DMC simulations for fermions impossible; however, DMC employing a clever approximation known as the fixed-node approximation can still yield very accurate results. To motivate the algorithm, let's look at the Schrödinger equation for a particle in some potential in one dimensi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Schrödinger Equation
The Schrödinger equation is a partial differential equation that governs the wave function of a non-relativistic quantum-mechanical system. Its discovery was a significant landmark in the development of quantum mechanics. It is named after Erwin Schrödinger, an Austrian physicist, who postulated the equation in 1925 and published it in 1926, forming the basis for the work that resulted in his Nobel Prize in Physics in 1933. Conceptually, the Schrödinger equation is the quantum counterpart of Newton's second law in classical mechanics. Given a set of known initial conditions, Newton's second law makes a mathematical prediction as to what path a given physical system will take over time. The Schrödinger equation gives the evolution over time of the wave function, the quantum-mechanical characterization of an isolated physical system. The equation was postulated by Schrödinger based on a postulate of Louis de Broglie that all matter has an associated matter wave. The equati ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Imaginary Time
Imaginary time is a mathematical representation of time that appears in some approaches to special relativity and quantum mechanics. It finds uses in certain cosmological theories. Mathematically, imaginary time is real time which has undergone a Wick rotation so that its coordinates are multiplied by the imaginary unit ''i''. Imaginary time is ''not'' imaginary in the sense that it is unreal or made-up; it is simply expressed in terms of imaginary numbers. Origins In mathematics, the imaginary unit i is \sqrt, such that i^2 is defined to be -1. A number which is a direct multiple of i is known as an imaginary number. A number that is the sum of an imaginary number and a real number is known as a complex number. In certain physical theories, periods of time are multiplied by i in this way. Mathematically, an imaginary time period \tau may be obtained from real time t via a Wick rotation by \pi/2 in the complex plane: \tau = it. Stephen Hawking popularized the concept of imagina ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Dynamics (mechanics)
In physics, dynamics or classical dynamics is the study of forces and their effect on motion. It is a branch of classical mechanics, along with ''statics'' and ''kinematics''. The ''fundamental principle of dynamics'' is linked to Newton's second law. Subdivisions Rigid bodies Fluids Applications Classical dynamics finds many applications: * ''Aerodynamics'', the study of the motion of air * '' Brownian dynamics'', the occurrence of Langevin dynamics in the motion of particles in solution * '' File dynamics'', stochastic motion of particles in a channel * ''Flight dynamics'', the science of aircraft and spacecraft design * ''Molecular dynamics'', the study of motion on the molecular level * '' Langevin dynamics'', a mathematical model for stochastic dynamics * '' Orbital dynamics'', the study of the motion of rockets and spacecraft * '' Stellar dynamics'', a description of the collective motion of stars * '' Vehicle dynamics, the study of vehicles in motion Generalizations ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ground State
The ground state of a quantum-mechanical system is its stationary state of lowest energy; the energy of the ground state is known as the zero-point energy of the system. An excited state is any state with energy greater than the ground state. In quantum field theory, the ground state is usually called the vacuum. If more than one ground state exists, they are said to be degenerate. Many systems have degenerate ground states. Degeneracy occurs whenever there exists a unitary operator that acts non-trivially on a ground state and commutes with the Hamiltonian of the system. According to the third law of thermodynamics, a system at absolute zero temperature exists in its ground state; thus, its entropy is determined by the degeneracy of the ground state. Many systems, such as a perfect crystal lattice, have a unique ground state and therefore have zero entropy at absolute zero. It is also possible for the highest excited state to have absolute zero temperature for sys ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Diffusion Equation
The diffusion equation is a parabolic partial differential equation. In physics, it describes the macroscopic behavior of many micro-particles in Brownian motion, resulting from the random movements and collisions of the particles (see Fick's laws of diffusion). In mathematics, it is related to Markov processes, such as random walks, and applied in many other fields, such as materials science, information theory, and biophysics. The diffusion equation is a special case of the convection–diffusion equation when bulk velocity is zero. It is equivalent to the heat equation under some circumstances. Statement The equation is usually written as: \frac = \nabla \cdot \big D(\phi,\mathbf) \ \nabla\phi(\mathbf,t) \big where is the density of the diffusing material at location and time and is the collective diffusion coefficient for density at location ; and represents the vector differential operator del. If the diffusion coefficient depends on the density then the equatio ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecular Diffusion
Molecular diffusion is the motion of atoms, molecules, or other particles of a gas or liquid at temperatures above absolute zero. The rate of this movement is a function of temperature, viscosity of the fluid, size and density (or their product, mass) of the particles. This type of diffusion explains the net flux of molecules from a region of higher concentration to one of lower concentration. Once the concentrations are equal the molecules continue to move, but since there is no concentration gradient the process of molecular diffusion has ceased and is instead governed by the process of self-diffusion, originating from the random motion of the molecules. The result of diffusion is a gradual mixing of material such that the distribution of molecules is uniform. Since the molecules are still in motion, but an equilibrium has been established, the result of molecular diffusion is called a "dynamic equilibrium". In a Phase (matter), phase with uniform temperature, absent external n ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Density
Density (volumetric mass density or specific mass) is the ratio of a substance's mass to its volume. The symbol most often used for density is ''ρ'' (the lower case Greek letter rho), although the Latin letter ''D'' (or ''d'') can also be used: \rho = \frac, where ''ρ'' is the density, ''m'' is the mass, and ''V'' is the volume. In some cases (for instance, in the United States oil and gas industry), density is loosely defined as its weight per unit volume, although this is scientifically inaccurate this quantity is more specifically called specific weight. For a pure substance, the density is equal to its mass concentration. Different materials usually have different densities, and density may be relevant to buoyancy, purity and packaging. Osmium is the densest known element at standard conditions for temperature and pressure. To simplify comparisons of density across different systems of units, it is sometimes replaced by the dimensionless quantity "relative den ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Metropolis–Hastings Algorithm
In statistics and statistical physics, the Metropolis–Hastings algorithm is a Markov chain Monte Carlo (MCMC) method for obtaining a sequence of random samples from a probability distribution from which direct sampling is difficult. New samples are added to the sequence in two steps: first a new sample is proposed based on the previous sample, then the proposed sample is either added to the sequence or rejected depending on the value of the probability distribution at that point. The resulting sequence can be used to approximate the distribution (e.g. to generate a histogram) or to compute an integral (e.g. an expected value). Metropolis–Hastings and other MCMC algorithms are generally used for sampling from multi-dimensional distributions, especially when the number of dimensions is high. For single-dimensional distributions, there are usually other methods (e.g. adaptive rejection sampling) that can directly return independent samples from the distribution, and these are ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Probability
Probability is a branch of mathematics and statistics concerning events and numerical descriptions of how likely they are to occur. The probability of an event is a number between 0 and 1; the larger the probability, the more likely an event is to occur."Kendall's Advanced Theory of Statistics, Volume 1: Distribution Theory", Alan Stuart and Keith Ord, 6th ed., (2009), .William Feller, ''An Introduction to Probability Theory and Its Applications'', vol. 1, 3rd ed., (1968), Wiley, . This number is often expressed as a percentage (%), ranging from 0% to 100%. A simple example is the tossing of a fair (unbiased) coin. Since the coin is fair, the two outcomes ("heads" and "tails") are both equally probable; the probability of "heads" equals the probability of "tails"; and since no other outcomes are possible, the probability of either "heads" or "tails" is 1/2 (which could also be written as 0.5 or 50%). These concepts have been given an axiomatic mathematical formaliza ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Chemistry
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of Molecule, molecules, Material, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed Wave function, wave functions as well as to observable properties such as structures, spectra, and Thermodynamics, thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics. Chemists rely heavily on spectroscopy through which information regarding the Quantization (physics), quantization of energy on a molecular scale can be obtained ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
