A Model of Dual Fabry-Perot Etalon-Based External-Cavity Tunable Laser Us...
Internal motion within pulsating pure-quartic soliton molecules in a fibe...
Enhanced light emission of germanium light-emitting-diode on 150 mm germa...
The Fabrication of GaN Nanostructures Using Cost-Effective Methods for Ap...
Negative-to-Positive Tunnel Magnetoresistance in van der Waals Fe3GeTe2/C...
Quantum Light Source Based on Semiconductor Quantum Dots: A Review
A High-Reliability RF MEMS Metal-Contact Switch Based on Al-Sc Alloy
Development of a Mode-Locked Fiber Laser Utilizing a Niobium Diselenide S...
Development of Multiple Fano-Resonance-Based All-Dielectric Metastructure...
Traffic Vibration Signal Analysis of DAS Fiber Optic Cables with Differen...
官方微信
友情链接

Algorithm advances and applications of time-dependent first-principles simulations for ultrafast dynamics

2021-10-14

 

Author(s): Liu, Wen-Hao; Wang, Zhi; Chen, Zhang-Hui; Luo, Jun-Wei; Li, Shu-Shen; Wang, Lin-Wang

Source:WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE Article Number:e1577 DOI:10.1002/wcms.1577

Abstract: Far from equilibrium phenomenon is a central theme of contemporary material research. Such phenomenon can exhibit itself in atomic structure and dynamics, but very often it also happens as non-equilibrium phenomenon in the electronic structure. In ab initio material simulation, density functional theory (DFT) has played an essential role in studying electronic ground state problems. For excited states, besides many-body perturbation theory, another powerful tool is the time dependent DFT (TDDFT) method. In particular, the real-time TDDFT (rt-TDDFT) method can be used to simulate many non-equilibrium phenomena directly. Here we introduce our works on some algorithm advances based on our recently rt-TDDFT method. This method uses the plane-wave basis set, and significantly accelerates its efficiency by increasing the time step from 0.1-1 as in traditional methods to 0.2-0.5 fs. The noncollinear magnetic moments and spin-orbit coupling have also been included in our rt-TDDFT method. Furthermore, a Boltzmann-TDDFT algorithm has been developed to solve the hot carrier overheating problem in Ehrenfest dynamics, and a natural orbital branching algorithm has been developed to overcome the mean-field approximation in Ehrenfest dynamics nuclear trajectory, thus allows stochastic multiple paths in chemical reactions. Utilizing these methods, we have studied the photoinduced ultrafast demagnetization, ultrafast phase transition, energy transfer between plasmon and hot carriers, as well as the high-energy ion implantation and low-energy atomic diffusion in semiconductors. We believe the tools as the ones introduced here can enable us to study a wide range of phenomena which are of great interest in modern day material research. This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Density Functional Theory

Accession Number:WOS:000702423800001

ISSN: 1759-0876

eISSN: 1759-0884

Full Text: https://wires.onlinelibrary.wiley.com/doi/10.1002/wcms.1577



关于我们
下载视频观看
联系方式
通信地址

北京市海淀区清华东路甲35号(林大北路中段) 北京912信箱 (100083)

电话

010-82304210/010-82305052(传真)

E-mail

semi@semi.ac.cn

交通地图
版权所有 中国科学院半导体研究所

备案号:京ICP备05085259-1号 京公网安备110402500052 中国科学院半导体所声明