Surface hopping methods for nonadiabatic dynamics in extended systems

• DOI: 10.1002/wcms.1435
• Publication Date: 2019-07-29T08:30:28Z
• Authors: Linjun Wang; Jing Qiu; Xin Bai; Jiabo Xu
• Keywords: Surface hopping; Diabatic; Detailed balance

Abstract The review describes recent method developments toward application of the trajectory surface hopping approach for nonadiabatic dynamics simulations extended systems. Due to ease implementation and good balance between efficiency reliability, has become one most widely used mixed quantum‐classical methods studying general charge exciton dynamics. In systems (e.g., aggregates, polymers, surfaces, interfaces, solids), however, suffers from difficulty treat complex crossings in adiabatic representation, thus relevant applications have been limited past years. latest studies allowed us make a systematic classification identify their different influence mechanisms on traditional machinery, including problems related phase uncertainty correction states, wave function propagation, calculation probabilities, velocity adjustment after hops, artificial long‐range population transfer amplified by decoherence corrections. Elegant solutions each these enabled get fast time step convergence size independence even very large with strengths electron–phonon couplings. Thereby, theoretical progresses opened door simulate real‐time real‐space separation, recombination, relaxation, diffusion) realistic systems, will generate comprehensive understanding promote development many research fields chemistry, physics, biology, material sciences near future. This article is categorized under: Structure Mechanism > Computational Materials Science Theoretical Physical Chemistry Reaction Dynamics Kinetics Statistical Mechanics Molecular Monte‐Carlo Methods