Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aeix_v2_0.tar.gz(119321 Kbytes)|
|Manuscript Title: turboTDDFT 2.0 - Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory|
|Authors: Xiaochuan Ge, Simon J. Binnie, Dario Rocca, Ralph Gebauer, Stefano Baroni|
|Program title: turboTDDFT 2.0|
|Catalogue identifier: AEIX_v2_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 185(2014)2080|
|Programming language: Fortran 95, MPI.|
|Computer: Any computer architecture.|
|Operating system: GNU/Linux, AIX, IRIX, Mac OS X, and other UNIX-like OS's.|
|Keywords: Time-dependent density-functional theory, Quantum ESPRESSO, Optical spectra, Hybrid functionals, Lanczos recursion, Davidson diagonalization, Pseudo-Hermitian matrix.|
|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: BLAS, LAPACK, FFTW, MPI.
Does the new version supersede the previous version?: Yes
Nature of problem:
Calculation of the optical absorption spectra of molecular systems.
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:
Spin-restricted formalism. Linear-response regime. Adiabatic XC kernels only. Hybrid functionals are only accessible using norm-conserving pseudo-potentials.
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.
From a few minutes for small molecules on serial machines up to many hours on multiple processors for complex nanosystems with hundreds of atoms.
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