Zori 1.0: A parallel quantum Monte Carlo electronic structure package
نویسندگان
چکیده
The Zori 1.0 package for electronic structure computations is described. Zori performs variational and diffusion Monte Carlo computations as well as correlated wave function optimization. This article presents an overview of the implemented methods and code capabilities.
منابع مشابه
Applications of quantum Monte Carlo methods in condensed systems
Quantum Monte Carlo methods represent a powerful and broadly applicable computational tool for finding very accurate solutions of the stationary Schrödinger equation for atoms, molecules, solids and a variety of model systems. The algorithms are intrinsically parallel and are able to take full advantage of present-day high-performance computing systems. This review paper concentrates on the fix...
متن کاملThe Coupled Electronic-Ionic Monte Carlo Simulation Method
Quantum Monte Carlo (QMC) methods such as Variational Monte Carlo, Diffusion Monte Carlo or Path Integral Monte Carlo are the most accurate and general methods for computing total electronic energies. We will review methods we have developed to perform QMC for the electrons coupled to a classical Monte Carlo simulation of the ions. In this method, one estimates the Born-Oppenheimer energy E(Z) ...
متن کاملDevelopment and performance of a mixed OpenMP/MPI quantum Monte Carlo code
An OpenMP version of a Quantum Monte Carlo (QMC) code has been developed. The original parallel MPI version of the QMC code was developed by the Electronic Structure of Solids HPCI consortium in collaboration with EPCC. This code has been highly successful, and has resulted in numerous publications based on results generated on the National Cray MPP systems at EPCC. Recent interest has focussed...
متن کاملGyration Radius and Energy Study at Different Temperatures for Acetylcholine Receptor Protein in Gas Phase by Monte Carlo, Molecular and Langevin Dynamics Simulations
The determination of gyration radius is a strong research for configuration of a Macromolecule. Italso reflects molecular compactness shape. In this work, to characterize the behavior of theprotein, we observe quantities such as the radius of gyration and the average energy. We studiedthe changes of these factors as a function of temperature for Acetylcholine receptor protein in gasphase with n...
متن کاملHybrid algorithms in quantum Monte Carlo
With advances in algorithms and growing computing powers, quantum Monte Carlo (QMC) methods have become a leading contender for high accuracy calculations for the electronic structure of realistic systems. The performance gain on recent HPC systems is largely driven by increasing parallelism: the number of compute cores of a SMP and the number of SMPs have been going up, as the Top500 list atte...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Journal of computational chemistry
دوره 26 8 شماره
صفحات -
تاریخ انتشار 2005