English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Efficient computation of the second-Born self-energy using tensor-contraction operations

Tuovinen, R., Covito, F., & Sentef, M. A. (2019). Efficient computation of the second-Born self-energy using tensor-contraction operations.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/21.11116/0000-0003-9314-0 Version Permalink: http://hdl.handle.net/21.11116/0000-0003-9315-F
Genre: Paper

Files

show Files
hide Files
:
1905.01180.pdf (Preprint), 2MB
Name:
1905.01180.pdf
Description:
Downloaded from arxiv.org: 2019-05-09
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
2019
Copyright Info:
© the Author(s)

Locators

show
hide
Locator:
https://arxiv.org/abs/1905.01180 (Preprint)
Description:
-

Creators

show
hide
 Creators:
Tuovinen, R.1, Author              
Covito, F.2, Author              
Sentef, M. A.1, Author              
Affiliations:
1Theoretical Description of Pump-Probe Spectroscopies in Solids, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_3012828              
2Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              

Content

show
hide
Free keywords: Nonequilibrium Green’s functions; second-Born self-energy; numerical algorithm
 Abstract: In the nonequilibrium Green's function approach, the approximation of the correlation self-energy at the second-Born level is of particular interest, since it allows for a maximal speed-up in computational scaling when used together with the Generalized Kadanoff-Baym Ansatz for the Green's function. The present day numerical time-propagation algorithms for the Green's function are able to tackle first principles simulations of atoms and molecules, but they are limited to relatively small systems due to unfavourable scaling of self-energy diagrams with respect to the basis size. We propose an efficient computation of the self-energy diagrams by using tensor-contraction operations to transform the internal summations into functions of external low-level linear algebra libraries. We discuss the achieved computational speed-up in transient electron dynamics in selected molecular systems.

Details

show
hide
Language(s): eng - English
 Dates: 2019-05-03
 Publication Status: Published online
 Pages: 15
 Publishing info: -
 Table of Contents: -
 Rev. Method: No review
 Identifiers: arXiv: 1905.01180
 Degree: -

Event

show

Legal Case

show

Project information

show

Source

show