Efficient Multi-Domain Schemes for Large Quantum Systems' Calculations

Matan Shapira, Amir Boag, Amir Natan

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

We demonstrate a parallel and efficient mutli-domain scheme for Density Functional Theory (DFT) calculations of large molecular systems. The system is divided into sub-domains and the electrostatic potential produced by the charge density of each subdomain is calculated in a parallel manner. We show that our scheme leads to a linear scaling (instead of cubic) for the calculation time while keeping the same accuracy. This is demonstrated for a couple of systems with two molecules.

Original languageEnglish
Title of host publication2021 IEEE International Conference on Microwaves, Antennas, Communications and Electronic Systems, COMCAS 2021
PublisherInstitute of Electrical and Electronics Engineers Inc.
Pages373-377
Number of pages5
ISBN (Electronic)9780738146720
DOIs
StatePublished - 2021
Event2021 IEEE International Conference on Microwaves, Antennas, Communications and Electronic Systems, COMCAS 2021 - Tel Aviv, Israel
Duration: 1 Nov 20213 Nov 2021

Publication series

Name2021 IEEE International Conference on Microwaves, Antennas, Communications and Electronic Systems, COMCAS 2021

Conference

Conference2021 IEEE International Conference on Microwaves, Antennas, Communications and Electronic Systems, COMCAS 2021
Country/TerritoryIsrael
CityTel Aviv
Period1/11/213/11/21

Keywords

  • Density functional theory
  • Linear scaling
  • Quantum modeling

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