High-Performance Computational Chemistry: Hartree-Fock Electronic Structure Calculations on Massively Parallel Processors
نویسندگان
چکیده
The parallel performance of the NWChem version 1.2 parallel direct-SCF code has been characterized on ve massively parallel supercomputers (IBM SP, Kendall Square KSR-2, Cray T3D and T3E, and Intel Touchstone Delta) using single-point energy calculations on seven molecules of varying size (up to 389 atoms) and composition ((rst-row atoms, halogens, and transition metals). We compare the performance using both replicated-data and distributed-data algorithms and the original McMurchie-Davidson and recently incorporated TEXAS integrals packages.
منابع مشابه
New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations
This article presents an open-source object-oriented C++ library of classes and routines to perform tensor algebra.The primary purpose of the library is to enable post-Hartree–Fock electronic structure methods; however, the code is general enough to be applicable in other areas of physical and computational sciences. The library supports tensors of arbitrary order (dimensionality), size, and sy...
متن کاملToward high-performance computational chemistry: I. Scalable Fock matrix construction algorithms
Several parallel algorithms for Fock matrix construction are described. The algorithms calculate only the unique integrals, distribute the Fock and density matrices over the processors of a massively parallel computer, use blocking techniques to construct the distributed data structures, and use clustering techniques on each processor to maximize data reuse. Algorithms based on both square and ...
متن کاملNMR spectra of Azobenzene-bridged calix [8] arene complexes by ab initio hartree-fock calculations as nanostructure compound
Calix[8]arenes of conformational rigid were isolated. The NMR parameters of the structure of calix[8]arenes have been compared. The study of organic structures to form nanoporous materials is well-known in chemistry phenomena to find the crystal form of calix[8]arene as supramolecule. Investigated and compared hydrogen bonding, oxygen and nitrogen atoms effect on calix[8]arene and its complexes...
متن کاملNMR spectra of Azobenzene-bridged calix [8] arene complexes by ab initio hartree-fock calculations as nanostructure compound
Calix[8]arenes of conformational rigid were isolated. The NMR parameters of the structure of calix[8]arenes have been compared. The study of organic structures to form nanoporous materials is well-known in chemistry phenomena to find the crystal form of calix[8]arene as supramolecule. Investigated and compared hydrogen bonding, oxygen and nitrogen atoms effect on calix[8]arene and its complexes...
متن کاملParallelization of analytical Hartree±Fock and density functional theory Hessian calculations. Part I: parallelization of coupled- perturbed Hartree±Fock equations
Solving the coupled-perturbed Hartree±Fock (CPHF) equations is the most time consuming part in the analytical computation of second derivatives of the molecular energy with respect to the nuclei. This paper describes a unique parallelization approach for solving the CPHF equations. The computational load is divided by the nuclear perturbations and distributed evenly among the computing nodes. T...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- IJHPCA
دوره 13 شماره
صفحات -
تاریخ انتشار 1999