Personne

Andrey Laktionov

Cette personne n’est plus à l’EPFL

Publications associées (5)

Capturing Non-local Effects in Kohn-Sham Density Functional Theory

Density Functional Theory (DFT) and its time-dependent extension (TDDFT) have become two of the most popular approaches for computer simulations of the electronic structure and response properties of quantum systems. A reasonable compromise between accurac ...

EPFL2014

Charge transfer relaxation in donor–acceptor type conjugated materials

Ursula Röthlisberger, Natalie Renuka Banerji, Mariateresa Scarongella, Andrey Laktionov

The development of conjugated materials bearing electron-rich and electron-poor units along their backbone introduces new possibilities to control functionality for organic electronic applications through charge transfer character in ground and excited sta ...

Royal Soc Chemistry2013

Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) simulations of Adiabatic and Nonadiabatic Ultrafast Phenomena

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Thomas James Penfold, Pablo Campomanes Ramos, Marilisa Neri, Stefano Vanni, Andrey Laktionov

A thorough theoretical description of ultrafast phenomena that occur in complex systems constitutes a formidable challenge. It not only necessitates the use of quantum mechanical methods that can describe ground and possibly even electronically excited sta ...

Schweizerische Chemische Gesellschaft2011

Pushing the Frontiers of First-Principles Based Computer Simulations of Chemical and Biological Systems

Ursula Röthlisberger, Ivano Tavernelli, Polydefkis Diamantis, Basile Curchod, Thomas James Penfold, Pablo Campomanes Ramos, Giulia Palermo, Elizabeth Claire Brunk, Negar Ashari Astani, Marilisa Neri, Stefano Vanni, Andrey Laktionov

The Laboratory of Computational Chemistry and Biochemistry is active in the development and application of first-principles based simulations of complex chemical and biochemical phenomena. Here, we review some of our recent efforts in extending these metho ...

2011

Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Andrey Laktionov

Recently, we have proposed a scheme for the calculation of nonadiabatic couplings and nonadiabatic coupling vectors within linear response time-dependent density functional theory using a set of auxiliary many-electron wavefunctions [ I. Tavernelli, E. Tap ...

American Institute of Physics2010

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