Energy levels and expectation values via accelerated path integral Monte Carlo
نویسندگان
چکیده
منابع مشابه
Optimal Energy Estimation in Path-Integral Monte Carlo Simulations
We investigate the properties of two standard energy estimators used in path-integral Monte Carlo simulations. By disentangling the variance of the estimators and their autocorrelation times we analyse the dependence of the performance on the update algorithm and present a detailed comparison of refined update schemes such as multigrid and staging techniques. We show that a proper combination o...
متن کامل6 Energy Estimators and Calculation of Energy Expectation Values in the Path Integral Formalism ⋆
A recently developed method, introduced in Phys. systematically improved the convergence of generic path integrals for transition amplitudes. This was achieved by analytically constructing a hierarchy of N-fold discretized effective actions S (p) N labeled by a whole number p and starting at p = 1 from the naively discretized action in the mid-point prescription. The derivation guaranteed that ...
متن کاملPermutation sampling in Path Integral Monte Carlo
Abstract A simple algorithm is described to sample permutations of identical particles in Path Integral Monte Carlo (PIMC) simulations of continuum many-body systems. The sampling strategy illustrated here is fairly general, and can be easily incorporated in any PIMC implementation based on the staging algorithm. Although it is similar in spirit to an existing prescription, it differs from it i...
متن کاملAccurate vibrational-rotational partition functions and standard-state free energy values for H2O2 from Monte Carlo path-integral calculations.
Accurate quantum mechanical partition functions and absolute free energies of H(2)O(2) are determined using a realistic potential energy surface [J. Koput, S. Carter, and N. C. Handy, J. Phys. Chem. A 102, 6325 (1998)] for temperatures ranging from 300 to 2,400 K by using Monte Carlo path integral calculations with new, efficient polyatomic importance sampling methods. The path centroids are sa...
متن کاملPath Integral Monte Carlo Methods: Static- and Time-Correlation Functions
Supported by grants from NSF and NIH. The work reported here was partially supported by a grant of supercomputer time on the University of Minnesota Cray 1 by the OASC of NSF. 1 Department of Chemistry, Columbia University, New York, N.Y. 10027. 2 For simplicity we discuss particle motion in one dimension. These expressions are easily generalized. Because many questions still remain about the f...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Physics: Conference Series
سال: 2008
ISSN: 1742-6596
DOI: 10.1088/1742-6596/128/1/012062