Publications de Andrey Laktionov

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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 ...

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 ...

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 ...

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 ...

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 ...

Andrey Laktionov

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

Capturing Non-local Effects in Kohn-Sham Density Functional Theory : Dispersion and Charge Transfer Phenomena

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

Charge transfer relaxation in donor–acceptor type conjugated materials

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