Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. turboTDDFT 2.0 Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory
 
research article

turboTDDFT 2.0 Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory

Ge, Xiaochuan
•
Binnie, Simon J.
•
Rocca, Dario
Show more
2014
Computer Physics Communications

We present a new release of the turboTDDFT code featuring an implementation of hybrid functionals, a recently introduced pseudo-Hermitian variant of the Liouville-Lanczos approach to time-dependent density-functional perturbation theory, and a newly developed Davidson-like algorithm to compute selected interior eigenvalues/vectors of the Liouvillian super-operator. Our implementation is thoroughly validated against benchmark calculations performed on the cyanin (C21O11H21) molecule using the Gaussian 09 and turboTDDFT 1.0 codes. Program summary Program title: turboTDDFF 2.0 Catalogue identifier: AEIX_v2_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEDCv2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 2 No. of lines in distributed program, including test data, etc.: 5995995 No. of bytes in distributed program, including test data, etc.: 122184812 Distribution format: tar.gz Programming language: Fortran 95, MAI. Computer: Any computer architecture. Operating system: GNU/Linux, AIX, IRIX, Mac OS X, and other UNIX-like OS's. Classification: 16.2, 16.6, 7.7. External routines: turboTDDFT 2.0 is a tightly integrated component of the Quantum ESPRESSO distribution and requires the standard libraries linked by it: BIAS, LAPACK, FFTW, MPI. Does the new version supercede the previous version?: Yes Nature of problem: Calculation of the optical absorption spectra of molecular systems. Solution method: Electronic excited states are addressed by linearized time-dependent density-functional theory within the plane-wave pseudo-potential method. The dynamical polarizability can be computed in terms of the resolvent of the Liouvillian super-operator, using a pseudo-Hermitian variant of the Lanczos recursion scheme. As an alternative, individual eigenvalues of the Liouvillian can be computed via a newly introduced variant of the Davidson method. In both cases, hybrid functionals can now be used. Reasons for new version: To implement new features. Summary of revisions: New features implemented: 1. Hybrid functionals. 2. Pseudo-Hermitian Lanczos recursion algorithm. 3. All-new Davidson-like solver for the Liouvillian eigenvalue equation ("Casida equation"). Restrictions: Spin-restricted formalism. Linear-response regime. Adiabatic XC kernels only. Hybrid functionals are only accessible using norm-conserving pseudo-potentials. Unusual features: No virtual orbitals are used, nor even calculated. Within the Lanczos method a single recursion gives access to the whole optical spectrum; when computing individual excitations using the Davidson method, interior eigenvalues can be easily targeted. Additional comments: !!!!! The distribution file for this program is over 121 Mbytes and therefore is not delivered directly when download or E-mail is requested. Instead a html file giving details of how the program can be obtained is sent. Running time: From a few minutes for small molecules on serial machines up to many hours on multiple processors for complex nanosystems with hundreds of atoms. (C) 2014 Elsevier B.V. All rights reserved.

  • Details
  • Metrics
Type
research article
DOI
10.1016/j.cpc.2014.03.005
Web of Science ID

WOS:000337768700023

Author(s)
Ge, Xiaochuan
Binnie, Simon J.
Rocca, Dario
Gebauer, Ralph
Baroni, Stefano
Date Issued

2014

Publisher

Elsevier Science Bv

Published in
Computer Physics Communications
Volume

185

Issue

7

Start page

2080

End page

2089

Subjects

TDDFT

•

Hybrid functionals

•

Lanczos recursion

•

Davidson diagonalization

•

Pseudo-Hermitian matrix

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
IMX  
Available on Infoscience
August 29, 2014
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/106377
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés