Literature

In this section we list papers that describe the methodology implemented in the PYXAID package, use PYXAID program and other resources that have been noted on this website

Main PYXAID papers

(please cite when reporting results that were obtained with the PYXAID package)

1. Akimov A. V.; Prezhdo O. V. "The PYXAID program for non-adiabatic molecular dynamics in condensed matter systems" J. Comp. Theory Comput. 2013 9, 4959 link
2. Akimov A. V.; Prezhdo O. V. "Advanced capabilities of the PYXAID program: Integration schemes, decoherence effects, multiexcitonic states, and field-matter interaction" J. Comp. Theory Comput. 2014 10, 789 link

Theoretical methods

(please cite when reporting results that were obtained using corresponding methods)

1. Tully, J. C. J. Chem. Phys. 1990, 93, 1061 // Original FSSH formulation
2. Craig, C.; Duncan, W.; Prezhdo, O. Phys. Rev. Lett. 2005, 95, 163001 // FSSH formulation in the KS basis
3. Jaeger, H. M.; Fischer, S.; Prezhdo, O. V. J. Chem. Phys. 2012, 137, 22A545 // decoherence via DISH
4. Akimov, A. V.; Long, R.; Prezhdo, O. V. J. Chem. Phys. 2014, 140, 194107 link // decoherence via coherence penalty functional (CPF)

Papers that use PYXAID

1. Akimov, A. V.; Muckerman, J. T.; Prezhdo, O. V. "Non-adiabatic dynamics of positive charge during photocatalytic water splitting on GaN(10-10) surface: Charge localization governs splitting efficiency"J. Am. Chem. Soc. 2013. 135, 8682 link

1. Akimov, A. V.; Prezhdo, O. V. "Nonadiabatic dynamics of charge transfer and singlet fission at the pentacene/C₆₀ interface" J. Am. Chem. Soc. 2014 136, 1599 link
2. Nie, Z; Long, R; Sun, L; Huang, C-C; Zhang, J; Xiong, Q; Hewak, D. W.; Shen, Z.; Prezhdo, O. V.; Loh, Z-H. "Ultrafast carrier thermalization and cooling dynamics in few-layer MoS₂" ACS Nano 2014 8, 10931 link

Other resources