Search results for "Path integral"
showing 10 items of 80 documents
ON THE CALCULATION OF THE HEAT CAPACITY IN PATH INTEGRAL MONTE CARLO SIMULATIONS
1992
In Path Integral Monte Carlo simulations the systems partition function is mapped to an equivalent classical one at the expense of a temperature-dependent Hamiltonian with an additional imaginary time dimension. As a consequence the standard relation linking the heat capacity Cv to the energy fluctuations, <E2>−<E>2, which is useful in standard classical problems with temperature-independent Hamiltonian, becomes invalid. Instead, it gets replaced by the general relation [Formula: see text] for the intensive heat capacity estimator; β being the inverse temperature and the subscript P indicates the P-fold discretization in the imaginary time direction. This heatcapacity estimator…
Functional Derivative Approach
2001
Let us now leave the path integral formalism temporarily and reformulate operatorial quantum mechanics in a way which will make it easy later on to establish the formal connection between operator and path integral formalism. Our objective is to introduce the generating functional into quantum mechanics. Naturally we want to generate transition amplitudes. The problem confronting us is how to transcribe operator quantum mechanics as expressed in Heisenberg’s equation of motion into a theory formulated solely in terms of c-numbers. This can be achieved either by Schwinger’s action principle or with the aid of a generation functional defined as follows:
Quantum Effects and Phase Transitions in Adsorbed Molecular Layers
1998
Phase transitions in adsorbed (two dimensional) fluids and in adsorbed layers of molecules are studied with a combination of path integral Monte Carlo (PIMC), Gibbs ensemble Monte Carlo (GEMC) and finite size scaling techniques. Entropy driven phase transitions in systems with purely repulsive interactions are analyzed as well phase diagrams of fluids with internal quantum states. Adsorbed layers of H 2 molecules at a full monolayer coverage in the \(\sqrt 3 \times \sqrt 3 \) structure have a higher transition temperature to the disordered phase compared to the system with the heavier D 2 molecules, this effect is analyzed by PIMC. Linear N 2 molecules adsorbed on graphite show a transition…
Classical and Quantum Two-Dimensional Fluids in the Gibbs Ensemble
1994
We study the properties of model fluids in two spatial dimensions with Gibbs ensemble Monte Carlo (GEMC) techniques. In particular in the first part of the paper we study the entropy driven phase separation in case of a nonadditive symmetric hard disc fluid and locate by a combination of GEMC with finite size scaling techniques the critical line of nonadditivities as a function of the system density, which separates the mixing/demixing regions, we compare with a simple approximation. In the second part we successfully combine path integral Monte Carlo (PIMC) and GEMC techniques in order to locate the gas-liquid coexistence densities for a fluid with classical degrees of freedom and internal…
Path integral solution for non-linear system enforced by Poisson White Noise
2008
Abstract In this paper the response in terms of probability density function of non-linear systems under Poisson White Noise is considered. The problem is handled via path integral (PI) solution that may be considered as a step-by-step solution technique in terms of probability density function. First the extension of the PI to the case of Poisson White Noise is derived, then it is shown that at the limit when the time step becomes an infinitesimal quantity the Kolmogorov–Feller (K–F) equation is fully restored enforcing the validity of the approximations made in obtaining the conditional probability appearing in the Chapman Kolmogorov equation (starting point of the PI). Spectral counterpa…
Nuclear quantum effects in liquid water from path-integral simulations using anab initioforce-matching approach
2014
We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initio path integral simulations are computationally expensive, a flexible water model is parameterized by force-matching to density functional theory-based molecular dynamics simulations. The resulting effective potentials provide an inexpensive replacement for direct ab inito molecular dynamics simulations and allow efficient simulation of nuclear quantum effects. Static and dynamic properties of liquid water at ambient conditions are presented and the role of nuclear quantum effects, exchange-correlation functionals…
Direct Evaluation of Path Integrals
2001
Every time τ n is assigned a point y n . We now connect the individual points with a classical path y(τ). y(τ) is not necessarily the (on-shell trajectory) extremum of the classical action. It can be any path between τ n and τn−1 specified by the classical Lagrangian \(L(y,\dot{y},t).\)
Path Integral approach via Laplace’s method of integration for nonstationary response of nonlinear systems
2019
In this paper the nonstationary response of a class of nonlinear systems subject to broad-band stochastic excitations is examined. A version of the Path Integral (PI) approach is developed for determining the evolution of the response probability density function (PDF). Specifically, the PI approach, utilized for evaluating the response PDF in short time steps based on the Chapman–Kolmogorov equation, is here employed in conjunction with the Laplace’s method of integration. In this manner, an approximate analytical solution of the integral involved in this equation is obtained, thus circumventing the repetitive integrations generally required in the conventional numerical implementation of …
Anharmonicity deformation and curvature in supersymmetric potentials
1994
An algebraic description of the class of 1D supersymmetric shape invariant potentials is investigated in terms of the shape-invariant-potential (SIP) deformed algebra, the generators of which act both on the dynamical variable and on the parameters of the potentials. The phase space geometry associated with SIP's is studied by means of a coherent state (SIP-CS) path integral and the ray metric of the SIP-CS manifold. The anharmonicity of SIP's results in a inhomogeneous phase space manifold with one Killing vector and with a modified symplectic Kahler structure, and it induces a non constant curvature into the generalized phase space. Analogous results from the phase space geometry of someq…
Path integral quantization for massive vector bosons
2010
A parity-conserving and Lorentz-invariant effective field theory of self-interacting massive vector fields is considered. For the interaction terms with dimensionless coupling constants the canonical quantization is performed. It is shown that the self-consistency condition of this system with the second-class constraints in combination with the perturbative renormalizability leads to an SU(2) Yang-Mills theory with an additional mass term.