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[Licence| Download | New Version Template] aeix_v2_0.tar.gz(119321 Kbytes) | ||
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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_0Distribution 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. | ||

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: - Hybrid functionals
- Pseudo-hermitian Lanczos recursion algorithm
- All-new Davidson-like solver for the Liouvillian eigenvalue equation ("Casida equation").
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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. | ||

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. |

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