Mathematical methods in quantum chemistry. Abstracts from the workshop held June 26 -- July 2, 2011.
type: Item
instance of: scholarly article
title: Mathematical methods in quantum chemistry. Abstracts from the workshop held June 26 -- July 2, 2011.
zbMATH Open document ID: 1334.00093
DOI: 10.4171/OWR/2011/32
published in: Oberwolfach Reports
publication date: 2016-04-19T00:00:00Z
review text: Summary: The field of quantum chemistry is concerned with the analysis and simulation of chemical phenomena on the basis of the fundamental equations of quantum mechanics. Since the `exact' electronic Schrödinger equation for a molecule with \(N\) electrons is a partial differential equation in 3\(N\) dimension, direct discretization of each coordinate direction into \(K\) gridpoints yields \(K^{3N}\) gridpoints. Thus a single Carbon atom (\(N = 6\)) on a coarse ten point grid in each direction (\(K = 10\)) already has a prohibitive \(10^{18}\) degrees of freedom. Hence quantum chemical simulations require highly sophisticated model-reduction, approximation, and simulation techniques. The workshop brought together quantum chemists and the emerging and fast growing community of mathematicians working in the area, to assess recent advances and discuss long term prospects regarding the overarching challenges of (1) developing accurate reduced models at moderate computational cost, (2) developing more systematic ways to understand and exploit the multiscale nature of quantum chemistry problems. Topics of the workshop included: (i) wave function based electronic structure methods, (ii) density functional theory, and (iii) quantum molecular dynamics. Within these central and well established areas of quantum chemistry, the workshop focused on recent conceptual ideas and (where available) emerging mathematical results.
Mathematics Subject Classification ID: 00B05
Mathematics Subject Classification ID: 00B25
Mathematics Subject Classification ID: 81-06
Mathematics Subject Classification ID: 81Q05
Mathematics Subject Classification ID: 81V55
Mathematics Subject Classification ID: 65Y20
zbMATH DE Number: 6570660
MaRDI profile type: Publication
Wikidata QID: Q59793036
cites work: Q3139836
full work available at URL: https://doi.org/10.4171/owr/2011/32
OpenAlex ID: W2074037600
description: scientific article; zbMATH DE number 6570660