SeqQuest Features


SeqQuest
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Table of Contents

  1. Introduction
  2. Feature summary
  3. Future plans

Introduction

Quest is a general purpose electronic structure code based on density functional theory. It uses pseudpotentials and a high quality local orbital basis of contracted Gaussian functions in a linear combination of atomic orbitals (LCAO) approach to solve the Kohn-Sham equations fully self-consistently.

Feature summary (Version 2.66)

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Future plans

The Quest code is under active development at Sandia National Laboratories, and amongst our collaborators. The intention is to: and better address materials problems of interest to Sandia in particular, and the broader computational materials community in general. See the news page for more details on recent progress and future developments. A major focus of our efforts in the near future is to implement and tune parallelism in the code. The current parallel code achieves useful scaling for modest numbers (4-16) of processors, depending on problem size, and scales well to 64-processors on 1000-atom problems.

SeqQuest is NOT available under GPL, but is only available in a limited fashion via no-fee licenses from Sandia National Labs.

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Send questions and comments to: Peter Schultz at paschul@sandia.gov
Last updated: January 17, 2014