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

Computer Physics Communications

Volumn 185, Issue 7, 2014, Pages 2080-2089

  Ge, Xiaochuan ^a   Binnie, Simon J ^a   Rocca, Dario ^b,c   Gebauer, Ralph ^d   Baroni, Stefano ^a,e  

^a SISSA   (Italy)

^b UNIVERSITÉ DE LORRAINE   (France)

^c CNRS   (France)

^d ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

^e EPFL   (Switzerland)

Author keywords

Davidson diagonalization; Hybrid functionals; Lanczos recursion; Pseudo Hermitian matrix; TDDFT

Indexed keywords

ALGORITHMS; EIGENVALUES AND EIGENFUNCTIONS; LATTICE VIBRATIONS;

BENCHMARK CALCULATIONS; DENSITY-FUNCTIONAL PERTURBATION THEORY; DIAGONALIZATIONS; EIGENVALUES; GAUSSIAN 09; HYBRID FUNCTIONALS; RECURSIONS; TDDFT;

C (PROGRAMMING LANGUAGE);

EID: 84901603252     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2014.03.005     Document Type: Article

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