Search the World's Largest Database of Information Science & Technology Terms & Definitions
InfInfoScipedia LogoScipedia
A Free Service of IGI Global Publishing House
Below please find a list of definitions for the term that
you selected from multiple scholarly research resources.

What is MP2

Handbook of Research on Computational Science and Engineering: Theory and Practice
This is short for “second order Møller-Plesset perturbation theory”. It is an attempt to correct for the assumption that electrons only feel where other electrons are on average in Hartree-Fock theory. Formulated by C. Møller and M.S. Plesset in 1934 it starts from Hartree-Fock theory and adds a perturbative estimate of the energy associated with the electrons actually feeling eachothers precise positions. This energy is referred to as the correlation energy. Apart from DFT this method is the computationally cheapest way to account for electron correlation and still frequently used.
Published in Chapter:
Parallel Quantum Chemistry at the Crossroads
Hubertus J. J. van Dam (Pacific Northwest National Laboratory, USA)
DOI: 10.4018/978-1-61350-116-0.ch011
Abstract
Quantum chemistry was a compute intensive field from the beginning. It was also an early adopter of parallel computing, and hence, has more than twenty years of experience with parallelism. However, recently parallel computing has seen dramatic changes, such as the rise of multi-core architectures, hybrid computing, and the prospect of exa-scale machines requiring 1 billion concurrent threads. It is doubtful that current approaches can address the challenges ahead. As a result, the field finds itself at a crossroads, facing the challenge to successfully identify the way forward. This chapter tells a story in two parts. First, the achievements to date are considered, offering insights learned so far. Second, we look at paradigms based on directed acyclic graphs (DAG). The computer science community is strongly advocating this paradigm, but the quantum chemistry community has no experience with this approach. Therefore recent developments in that area will be discussed and their suitability for future parallel quantum chemistry computing demands considered.
Full Text Chapter Download: US $37.50 Add to Cart
eContent Pro Discount Banner
InfoSci OnDemandECP Editorial ServicesAGOSR