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The Journal of Chemical Physics

Partial averaging and the centroid virial estimator for stereographic projection path-integral simulations in curved spaces

Michael W. Avilés, Emanuele Curotto

Published Apr 22, 2005• 20 citations
Publisher

Abstract

We develop and test three different partial averaging theories for the stereographic projection path integral in curved spaces. Additionally, we adapt and test the centroid virial estimator for the kinetic energy in curved spaces. We tested both a confining as well as a nonconfining potential for the particle in a ring. All three partial averaging theories are demonstrated to converge linearly in the asymptotic region with k(-2)max, the number of Fourier coefficients. We use an error estimator to determine the optimal parameters for an extrapolation to infinite kmax. We verify that the centroid virial estimator (derived from the primitive DeWitt path-integral formula) converges to the kinetic energy for both confining and nonconfining potentials.

DOI
10.1063/1.1884109

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We develop and test three different partial averaging theories for the stereographic projection path integral in curved spaces. Additionally, we adapt and test the centroid virial estimator for the kinetic energy in curved spaces. We tested both a confining as well as a nonconfining potential for the particle in a ring. All three partial averaging theories are demonstrated to converge linearly in the asymptotic region with k(-2)max, the number of Fourier coefficients. We use an error estimator to determine the optimal parameters for an extrapolation to infinite kmax. We verify that the centroid virial estimator (derived from the primitive DeWitt path-integral formula) converges to the kinetic energy for both confining and nonconfining potentials.
We investigate the particle and kinetic-energy densities for a system of N fermions confined in a potential V (r). In an earlier paper (Brack and Murthy 2003 J. Phys. A: Math. Gen. 36 1111), some exact and asymptotic relations involving the particle density and the kinetic-energy density locally, i.e. at any given point r, were derived for isotropic harmonic oscillators in arbitrary dimensions. In this paper, we show that these local virial theorems (LVTs) also hold exactly for linear potentials in arbitrary dimensions and for the one-dimensional box. We also investigate the validity of these LVTs when they are applied to arbitrary smooth potentials. We formulate generalized LVTs that are suggested by a semiclassical theory which relates the density oscillations to the closed non-periodic orbits of the classical system. We test the validity of these generalized theorems numerically for various local potentials. Although formally they are only valid asymptotically for large particle numbers N, we show that practically they are surprisingly accurate also for moderate values of N.
We investigate the particle and kinetic-energy densities for a system of NNN fermions confined in a potential $V(\bfr)$. In an earlier paper [J. Phys. A: Math. Gen. {\bf 36}, 1111 (2003)], some exact and asymptotic relations involving the particle density and the kinetic-energy density locally, i.e. at any given point $\bfr$, were derived for isotropic harmonic oscillators in arbitrary dimensions. In this paper we show that these {\it local virial theorems} (LVT) also hold exactly for linear potentials in arbitrary dimensions and for the one-dimensional box. We also investigate the validity of these LVTs when they are applied to arbitrary smooth potentials. We formulate generalized LVTs that are supported by a semiclassical theory which relates the density oscillations to the closed non-periodic orbits of the classical system. We test the validity of these generalized theorems numerically for various local potentials. Although they formally are only valid asymptotically for large particle numbers NNN, we show that they practically are surprisingly accurate also for moderate values of NNN.
DeWitt’s covariant formulation of path integration [B. De Witt, “Dynamical theory in curved spaces. I. A review of the classical and quantum action principles,” Rev. Mod. Phys. 29, 377–397 (1957)] has two practical advantages over the traditional methods of “lattice approximations;” there is no ordering problem, and classical symmetries are manifestly preserved at the quantum level. Applying the spectral theorem for unbounded self-adjoint operators, we provide a rigorous proof of the convergence of certain path integrals on Riemann surfaces of constant curvature −1. The Pauli–DeWitt curvature correction term arises, as in DeWitt’s work. Introducing a Fuchsian group Γ of the first kind, and a continuous, bounded, Γ-automorphic potential V, we obtain a Feynman–Kac formula for the automorphic Schrödinger equation on the Riemann surface Γ\ℍ. We analyze the Wick rotation and prove the strong convergence of the so-called Feynman maps [K. D. Elworthy, Path Integration on Manifolds, Mathematical Aspects of Superspace, edited by Seifert, Clarke, and Rosenblum (Reidel, Boston, 1983), pp. 47–90] on a dense set of states. Finally, we give a new proof of some results in C. Grosche and F. Steiner, “The path integral on the Poincare upper half plane and for Liouville quantum mechanics,” Phys. Lett. A 123, 319–328 (1987).
We study the asymptotic convergence of the partial averaging method, a technique used in conjunction with the random series implementation of the Feynman-Kac formula. We prove asymptotic bounds valid for most series representations in the case when the potential has first order Sobolev derivatives. If the potential has also second order Sobolev derivatives, we prove a sharper theorem which gives the exact asymptotic behavior of the density matrices. The results are then specialized for the Wiener-Fourier series representation. It is found that the asymptotic behavior is o(1/n^2) if the potential has first order Sobolev derivatives. If the potential has second order Sobolev derivatives, the convergence is shown to be O(1/n^3) and we give the exact expressions for the convergence constants of the density matrices.
We evaluate the Fourier path integral for an optical polaron by the method of partial averaging. Higher Fourier coefficients are taken into account by averaging with Feynman's trial action, whereas the first N coefficients are treated explicitly by numerical integration. This method removes the Coulomb singularity in the effective action, yields lower bounds to the partition function, and systematically improves Feynman's variational results. We present numerical results for the exact ground-state energy for small and intermediate values of the coupling constant.