turboTDDFT
swMATH ID:  6833 
Software Authors:  Malcıoğlu, Osman Barış; Gebauer, Ralph; Rocca, Dario; Baroni, Stefano 
Description:  turboTDDFT – a code for the simulation of molecular spectra using the LiouvilleLanczos approach to timedependent densityfunctional perturbation theory. We introduce turboTDDFT, an implementation of the LiouvilleLanczos approach to linearized timedependent densityfunctional theory, designed to simulate the optical spectra of molecular systems made of up to several hundred atoms. turboTDDFT is an opensource software distributed under the terms of the GPL as a component of Quantum ESPRESSO. As with other components, turboTDDFT is optimized to run on a variety of different platforms, from laptops to massively parallel architectures, using native mathematical libraries (LAPACK and FFTW) and a hierarchy of custom parallelization layers built on top of MPI. 
Homepage:  http://www.sciencedirect.com/science/article/pii/S0010465511001512 
Keywords:  timedependent densityfunctional theory; densityfunctional perturbation theory; quantum ESPRESSO; optical spectra; linear response; Liouville equation; Lanczos method 
Related Software:  Quantum Espresso; FFTW; LAPACK; TurboEELS; turboTDDFT 2.0 
Cited in:  2 Publications 
Standard Articles
1 Publication describing the Software, including 1 Publication in zbMATH  Year 

turboTDDFT – a code for the simulation of molecular spectra using the LiouvilleLanczos approach to timedependent densityfunctional perturbation theory. Zbl 1259.82006 Malcıoğlu, Osman Barış; Gebauer, Ralph; Rocca, Dario; Baroni, Stefano 
2011

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top 5
Cited by 6 Authors
2  Baroni, Stefano 
2  Gebauer, Ralph 
1  Malcioğlu, Osman Bariş 
1  Rocca, Dario 
1  Timrov, Iurii 
1  Vast, Nathalie 
Cited in 1 Serial
2  Computer Physics Communications 
Cited in 4 Fields
2  Numerical analysis (65XX) 
2  Quantum theory (81XX) 
1  Partial differential equations (35XX) 
1  Statistical mechanics, structure of matter (82XX) 