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Gaussian Quantum Monte Carlo
Gaussian Quantum Monte Carlo is a quantum Monte Carlo method that shows a potential solution to the fermion sign problem without the deficiencies of alternative approaches. Instead of the Hilbert space, this method works in the space of density matrices In quantum mechanics, a density matrix (or density operator) is a matrix that describes the quantum state of a physical system. It allows for the calculation of the probabilities of the outcomes of any Measurement in quantum mechanics, measurement ... that can be spanned by an over-complete basis of gaussian operators using only positive coefficients. Containing only quadratic forms of the fermionic operators, no anti-commuting variables occur and any quantum state can be expressed as a real probability distribution. References Quantum chemistry Quantum Monte Carlo {{quantum-chemistry-stub ... [...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 ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Numerical Sign Problem
In applied mathematics, the numerical sign problem is the problem of numerically evaluating the integral of a highly oscillatory function of a large number of variables. Numerical methods fail because of the near-cancellation of the positive and negative contributions to the integral. Each has to be integrated to very high precision in order for their difference to be obtained with useful accuracy. The sign problem is one of the major unsolved problems in the physics of many-particle systems. It often arises in calculations of the properties of a quantum mechanical system with large number of strongly interacting fermions, or in field theories involving a non-zero density of strongly interacting fermions. Overview In physics the sign problem is typically (but not exclusively) encountered in calculations of the properties of a quantum mechanical system with large number of strongly interacting fermions, or in field theories involving a non-zero density of strongly interacting fermi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hilbert Space
In mathematics, Hilbert spaces (named after David Hilbert) allow generalizing the methods of linear algebra and calculus from (finite-dimensional) Euclidean vector spaces to spaces that may be infinite-dimensional. Hilbert spaces arise naturally and frequently in mathematics and physics, typically as function spaces. Formally, a Hilbert space is a vector space equipped with an inner product that defines a distance function for which the space is a complete metric space. The earliest Hilbert spaces were studied from this point of view in the first decade of the 20th century by David Hilbert, Erhard Schmidt, and Frigyes Riesz. They are indispensable tools in the theories of partial differential equations, quantum mechanics, Fourier analysis (which includes applications to signal processing and heat transfer), and ergodic theory (which forms the mathematical underpinning of thermodynamics). John von Neumann coined the term ''Hilbert space'' for the abstract concept ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Density Matrix
In quantum mechanics, a density matrix (or density operator) is a matrix that describes the quantum state of a physical system. It allows for the calculation of the probabilities of the outcomes of any measurement performed upon this system, using the Born rule. It is a generalization of the more usual state vectors or wavefunctions: while those can only represent pure states, density matrices can also represent ''mixed states''. Mixed states arise in quantum mechanics in two different situations: first when the preparation of the system is not fully known, and thus one must deal with a statistical ensemble of possible preparations, and second when one wants to describe a physical system which is entangled with another, without describing their combined state. Density matrices are thus crucial tools in areas of quantum mechanics that deal with mixed states, such as quantum statistical mechanics, open quantum systems, quantum decoherence, and quantum information. Definition ... [...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 molecules, 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 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 of energy on a molecular scale can be obtained. Common methods are infra-red (IR) spectroscopy, nuclear magnetic r ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
