Accelerated path-integral simulations using ring-polymer interpolation
نویسندگان
چکیده
منابع مشابه
Accelerated path-integral simulations using ring-polymer interpolation.
Imaginary-time path-integral (PI) molecular simulations can be used to calculate exact quantum statistical mechanical properties for complex systems containing many interacting atoms and molecules. The limiting computational factor in a PI simulation is typically the evaluation of the potential energy surface (PES) and forces at each ring-polymer "bead"; for an n-bead ring-polymer, a PI simulat...
متن کاملAccelerated path integral methods for atomistic simulations at ultra-low temperatures.
Path integral methods provide a rigorous and systematically convergent framework to include the quantum mechanical nature of atomic nuclei in the evaluation of the equilibrium properties of molecules, liquids, or solids at finite temperature. Such nuclear quantum effects are often significant for light nuclei already at room temperature, but become crucial at cryogenic temperatures such as thos...
متن کاملData Visualization Using Hardware Accelerated Spline Interpolation
We present our method of real-time rendering of grid-structured data. The method uses bicubic spline interpolation running on common current graphics hardware to map the values to a texture. It allows us to render isolines of the visualized data and dynamically change the visualization parameters. We have implemented the method and incorporated it into a system of real-time simulation and visua...
متن کاملPath Integral Monte Carlo Simulations of H 2 Surfaces
The (1,1,1)-surfaces of bulk solid molecular hydrogen have been studied at temperatures between 0.5K and 1.3K, using path integral Monte Carlo. A general method is introduced for constructing an external potential to represent the tail correction for an arbitrary heterogeneous layered bulk substrate-adsorbate system. We compute density pro les parallel and perpendicular to the free H 2 surface,...
متن کاملA Heat Capacity Estimator for Fourier Path Integral Simulations
Previous heat capacity estimators useful in path integral simulations have variances that grow with the number of path variables included. In the present work a new specific heat estimator for Fourier path integral Monte Carlo simulations is derived using methods similar to those used in developing virial energy estimators. The resulting heat capacity estimator has a variance that is roughly in...
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: The Journal of Chemical Physics
سال: 2017
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.5006465