Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction

• DOI: 10.1021/ct400934c
• Publication Date: 2014-01-10T17:46:50Z
• Authors: Alexey V. Akimov; Oleg V. Prezhdo
• Keywords: Photoexcitation; Speedup

In our previous work [J. Chem. Theory Comput. 2013, 9, 4959], we introduced the PYXAID program, developed for purpose of performing nonadiabatic molecular dynamics simulations in large-scale condensed matter systems. The methodological aspects and basic capabilities program have been extensively discussed. present work, perform a thorough investigation advanced namely, integration techniques time-dependent Schrodinger equation (TD-SE), decoherence corrections via decoherence-induced surface hopping, use multiexciton basis configurations, direct simulation photoexcitation explicit light–matter interaction. We demonstrate importance mentioned features by studying electronic variety particular, that solving TD-SE may lead to significant speedup calculations provide more stable solutions. show is necessary accurate description slow relaxation processes such as electron–hole recombination solid C60. By using configurations direct, nonperturbative treatment field–matter interactions, found nontrivial optimality conditions multiple exciton generation small silicon cluster.