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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 solve the Schrödinger equation. DMC is potentially numerically exact, meaning that it can find the exact ground state energy within a given error for any quantum system. 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. The projector method To motivate the algorithm, let's look at the Schrödinger equation for a particle in some potential in one dimension: :i\frac=-\frac\frac + V(x)\Psi(x,t). We can condense the notation a bit by writing it in terms of an '' operator'' equation, with :H=-\frac\frac + V(x). So then we have ... [...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] |
Eigenvalue
In linear algebra, an eigenvector () or characteristic vector of a linear transformation is a nonzero vector that changes at most by a scalar factor when that linear transformation is applied to it. The corresponding eigenvalue, often denoted by \lambda, is the factor by which the eigenvector is scaled. Geometrically, an eigenvector, corresponding to a real nonzero eigenvalue, points in a direction in which it is stretched by the transformation and the eigenvalue is the factor by which it is stretched. If the eigenvalue is negative, the direction is reversed. Loosely speaking, in a multidimensional vector space, the eigenvector is not rotated. Formal definition If is a linear transformation from a vector space over a field into itself and is a nonzero vector in , then is an eigenvector of if is a scalar multiple of . This can be written as T(\mathbf) = \lambda \mathbf, where is a scalar in , known as the eigenvalue, characteristic value, or characteristic root ass ... [...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 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. Common metho ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Monte Carlo Integration
In mathematics, Monte Carlo integration is a technique for numerical integration using random numbers. It is a particular Monte Carlo method that numerically computes a definite integral. While other algorithms usually evaluate the integrand at a regular grid, Monte Carlo randomly chooses points at which the integrand is evaluated. This method is particularly useful for higher-dimensional integrals. There are different methods to perform a Monte Carlo integration, such as uniform sampling, stratified sampling, importance sampling, sequential Monte Carlo (also known as a particle filter), and mean-field particle methods. Overview In numerical integration, methods such as the trapezoidal rule use a deterministic approach. Monte Carlo integration, on the other hand, employs a non-deterministic approach: each realization provides a different outcome. In Monte Carlo, the final outcome is an approximation of the correct value with respective error bars, and the correct value is ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Convolution
In mathematics (in particular, functional analysis), convolution is a operation (mathematics), mathematical operation on two function (mathematics), functions ( and ) that produces a third function (f*g) that expresses how the shape of one is modified by the other. The term ''convolution'' refers to both the result function and to the process of computing it. It is defined as the integral of the product of the two functions after one is reflected about the y-axis and shifted. The choice of which function is reflected and shifted before the integral does not change the integral result (see #Properties, commutativity). The integral is evaluated for all values of shift, producing the convolution function. Some features of convolution are similar to cross-correlation: for real-valued functions, of a continuous or discrete variable, convolution (f*g) differs from cross-correlation (f \star g) only in that either or is reflected about the y-axis in convolution; thus it is a cross-c ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Classical Mechanics
Classical mechanics is a physical theory describing the motion of macroscopic objects, from projectiles to parts of machinery, and astronomical objects, such as spacecraft, planets, stars, and galaxies. For objects governed by classical mechanics, if the present state is known, it is possible to predict how it will move in the future (determinism), and how it has moved in the past (reversibility). The earliest development of classical mechanics is often referred to as Newtonian mechanics. It consists of the physical concepts based on foundational works of Sir Isaac Newton, and the mathematical methods invented by Gottfried Wilhelm Leibniz, Joseph-Louis Lagrange, Leonhard Euler, and other contemporaries, in the 17th century to describe the motion of bodies under the influence of a system of forces. Later, more abstract methods were developed, leading to the reformulations of classical mechanics known as Lagrangian mechanics and Hamiltonian mechanics. These advances, ma ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hamiltonian (quantum Mechanics)
Hamiltonian may refer to: * Hamiltonian mechanics, a function that represents the total energy of a system * Hamiltonian (quantum mechanics), an operator corresponding to the total energy of that system ** Dyall Hamiltonian, a modified Hamiltonian with two-electron nature ** Molecular Hamiltonian, the Hamiltonian operator representing the energy of the electrons and nuclei in a molecule * Hamiltonian (control theory), a function used to solve a problem of optimal control for a dynamical system * Hamiltonian path, a path in a graph that visits each vertex exactly once * Hamiltonian group, a non-abelian group the subgroups of which are all normal * Hamiltonian economic program, the economic policies advocated by Alexander Hamilton, the first United States Secretary of the Treasury See also * Alexander Hamilton (1755 or 1757–1804), American statesman and one of the Founding Fathers of the US * Hamilton (other) Hamilton may refer to: People * Hamilton (name), a common ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Linear Differential Equation
In mathematics, a linear differential equation is a differential equation that is defined by a linear polynomial in the unknown function and its derivatives, that is an equation of the form :a_0(x)y + a_1(x)y' + a_2(x)y'' \cdots + a_n(x)y^ = b(x) where and are arbitrary differentiable functions that do not need to be linear, and are the successive derivatives of an unknown function of the variable . Such an equation is an ordinary differential equation (ODE). A ''linear differential equation'' may also be a linear partial differential equation (PDE), if the unknown function depends on several variables, and the derivatives that appear in the equation are partial derivatives. A linear differential equation or a system of linear equations such that the associated homogeneous equations have constant coefficients may be solved by quadrature, which means that the solutions may be expressed in terms of integrals. This is also true for a linear equation of order one, with non-con ... [...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 state or 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 temper ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Energy
In physics, energy (from Ancient Greek: ἐνέργεια, ''enérgeia'', “activity”) is the quantitative property that is transferred to a body or to a physical system, recognizable in the performance of work and in the form of heat and light. Energy is a conserved quantity—the law of conservation of energy states that energy can be converted in form, but not created or destroyed. The unit of measurement for energy in the International System of Units (SI) is the joule (J). Common forms of energy include the kinetic energy of a moving object, the potential energy stored by an object (for instance due to its position in a field), the elastic energy stored in a solid object, chemical energy associated with chemical reactions, the radiant energy carried by electromagnetic radiation, and the internal energy contained within a thermodynamic system. All living organisms constantly take in and release energy. Due to mass–energy equivalence, any object that has mass whe ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Green's Function
In mathematics, a Green's function is the impulse response of an inhomogeneous linear differential operator defined on a domain with specified initial conditions or boundary conditions. This means that if \operatorname is the linear differential operator, then * the Green's function G is the solution of the equation \operatorname G = \delta, where \delta is Dirac's delta function; * the solution of the initial-value problem \operatorname y = f is the convolution (G \ast f). Through the superposition principle, given a linear ordinary differential equation (ODE), \operatorname y = f, one can first solve \operatorname G = \delta_s, for each , and realizing that, since the source is a sum of delta functions, the solution is a sum of Green's functions as well, by linearity of . Green's functions are named after the British mathematician George Green, who first developed the concept in the 1820s. In the modern study of linear partial differential equations, Green's functions are s ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Stationary State
A stationary state is a quantum state with all observables independent of time. It is an eigenvector of the energy operator (instead of a quantum superposition of different energies). It is also called energy eigenvector, energy eigenstate, energy eigenfunction, or energy eigenket. It is very similar to the concept of atomic orbital and molecular orbital in chemistry, with some slight differences explained below. Introduction A stationary state is called ''stationary'' because the system remains in the same state as time elapses, in every observable way. For a single-particle Hamiltonian, this means that the particle has a constant probability distribution for its position, its velocity, its spin, etc. (This is true assuming the particle's environment is also static, i.e. the Hamiltonian is unchanging in time.) The wavefunction itself is not stationary: It continually changes its overall complex phase factor, so as to form a standing wave. The oscillation frequency of the ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
