Previous Article in Journal
A Holistic Scalable Implementation Approach of the Lattice Boltzmann Method for CPU/GPU Heterogeneous Clusters
Previous Article in Special Issue
A Diagonally Updated Limited-Memory Quasi-Newton Method for the Weighted Density Approximation
Article Menu

Export Article

Open AccessFeature PaperReview
Computation 2017, 5(4), 49; doi:10.3390/computation5040049

Challenges for Theory and Computation

Institute for Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165, A-1060 Vienna, Austria
Received: 21 November 2017 / Revised: 30 November 2017 / Accepted: 1 December 2017 / Published: 4 December 2017
(This article belongs to the Special Issue In Memory of Walter Kohn—Advances in Density Functional Theory)
View Full-Text   |   Download PDF [196 KB, uploaded 5 December 2017]

Abstract

The routinely made assumptions for simulating solid materials are briefly summarized, since they need to be critically assessed when new aspects become important, such as excited states, finite temperature, time-dependence, etc. The significantly higher computer power combined with improved experimental data open new areas for interdisciplinary research, for which new ideas and concepts are needed. View Full-Text
Keywords: quantum mechanics; density functional theory; approximations; software; WIEN2k quantum mechanics; density functional theory; approximations; software; WIEN2k
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Schwarz, K. Challenges for Theory and Computation. Computation 2017, 5, 49.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Computation EISSN 2079-3197 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top