Journal ArticleDOI
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems.
Alexey V. Akimov,Oleg V. Prezhdo +1 more
TLDR
The PYXAID program is introduced, developed for non-adiabatic molecular dynamics simulations in condensed matter systems and used to study photoinduced dynamics at the ab initio level in systems composed of hundreds of atoms and involving thousands of electronic states.Abstract:
This work introduces the PYXAID program, developed for non-adiabatic molecular dynamics simulations in condensed matter systems. By applying the classical path approximation to the fewest switches surface hopping approach, we have developed an efficient computational tool that can be applied to study photoinduced dynamics at the ab initio level in systems composed of hundreds of atoms and involving thousands of electronic states. The technique is used to study in detail the ultrafast relaxation of hot electrons in crystalline pentacene. The simulated relaxation occurs on a 500 fs time scale, in excellent agreement with experiment, and is driven by molecular lattice vibrations in the 200–250 cm–1 frequency range. The PYXAID program is organized as a Python extension module and can be easily combined with other Python-driven modules, enhancing user-friendliness and flexibility of the software. The source code and additional information are available on the Web at the address http://gdriv.es/pyxaid. The prog...read more
Citations
More filters
Journal ArticleDOI
Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics.
TL;DR: This review focuses on the NA-MQC dynamics methods and programs developed in the last 10 years, and stresses the relations between approaches and their domains of application.
Journal ArticleDOI
Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction
TL;DR: It is shown that decoherence is necessary for accurate description of slow relaxation processes such as electron-hole recombination in solid C60, and the advanced integration techniques for solving TD-SE may lead to a significant speedup of the calculations and provide more stable solutions.
Journal ArticleDOI
Unravelling the Effects of Grain Boundary and Chemical Doping on Electron-Hole Recombination in CH3NH3PbI3 Perovskite by Time-Domain Atomistic Simulation.
TL;DR: It is shown that grain boundaries notably accelerate the electron-hole recombination in MAPbI3, and a route to increased photon-to-electron conversion efficiencies through rational GB passivation is suggested.
Journal ArticleDOI
Recent Progress in Surface Hopping: 2011–2015
TL;DR: This Perspective summarizes recent advances in the surface hopping formulation of nonadiabatic dynamics and provides an outlook on the future of surface hopping.
Journal ArticleDOI
Ultrafast carrier thermalization and cooling dynamics in few-layer MoS2
Zhaogang Nie,Run Long,Run Long,Linfeng Sun,Chung-Che Huang,Jun Zhang,Qihua Xiong,Daniel W. Hewak,Zexiang Shen,Oleg V. Prezhdo,Zhi-Heng Loh +10 more
TL;DR: Nonadiabatic ab initio molecular dynamics simulations, which predict carrier-carrier and carrier-phonon scattering time scales of 40 fs and 0.5 ps, respectively, lend support to the assignment of the observed carrier dynamics.
References
More filters
Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Journal ArticleDOI
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
TL;DR: For the molecules Be2, F2, and P2 of Table I, the unrestricted Hartree-Fock solution breaks the singlet spin symmetry, even though the density functional solutions do not.
Journal ArticleDOI
Heterogeneous photocatalyst materials for water splitting
Akihiko Kudo,Yugo Miseki +1 more
TL;DR: This critical review shows the basis of photocatalytic water splitting and experimental points, and surveys heterogeneous photocatalyst materials for water splitting into H2 and O2, and H2 or O2 evolution from an aqueous solution containing a sacrificial reagent.