FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3202024792> ?p ?o ?g. }

• W3202024792 abstract "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" @default.
• W3202024792 created "2021-10-11" @default.
• W3202024792 creator A5036016529 @default.
• W3202024792 creator A5043935776 @default.
• W3202024792 creator A5066560372 @default.
• W3202024792 creator A5080282784 @default.
• W3202024792 creator A5090367574 @default.
• W3202024792 creator A5091144208 @default.
• W3202024792 date "2021-10-01" @default.
• W3202024792 modified "2023-10-16" @default.
• W3202024792 title "Algorithm advances and applications of time‐dependent first‐principles simulations for ultrafast dynamics" @default.
• W3202024792 cites W1542444890 @default.
• W3202024792 cites W1866736885 @default.
• W3202024792 cites W1965092590 @default.
• W3202024792 cites W1965237119 @default.
• W3202024792 cites W1968811974 @default.
• W3202024792 cites W1969192068 @default.
• W3202024792 cites W1981122819 @default.
• W3202024792 cites W1982381330 @default.
• W3202024792 cites W1987880468 @default.
• W3202024792 cites W1991656770 @default.
• W3202024792 cites W1992778371 @default.
• W3202024792 cites W1993098662 @default.
• W3202024792 cites W1997033987 @default.
• W3202024792 cites W2002901351 @default.
• W3202024792 cites W2007784729 @default.
• W3202024792 cites W2008520359 @default.
• W3202024792 cites W2009712851 @default.
• W3202024792 cites W2016924586 @default.
• W3202024792 cites W2017425909 @default.
• W3202024792 cites W2022368043 @default.
• W3202024792 cites W2024418233 @default.
• W3202024792 cites W2031032248 @default.
• W3202024792 cites W2031171780 @default.
• W3202024792 cites W2036488941 @default.
• W3202024792 cites W2044569915 @default.
• W3202024792 cites W2046001409 @default.
• W3202024792 cites W2048529985 @default.
• W3202024792 cites W2050955271 @default.
• W3202024792 cites W2058398316 @default.
• W3202024792 cites W2061517747 @default.
• W3202024792 cites W2064472885 @default.
• W3202024792 cites W2067240612 @default.
• W3202024792 cites W2068083432 @default.
• W3202024792 cites W2068908844 @default.
• W3202024792 cites W2069073182 @default.
• W3202024792 cites W2070235865 @default.
• W3202024792 cites W2070360436 @default.
• W3202024792 cites W2071304384 @default.
• W3202024792 cites W2076245570 @default.
• W3202024792 cites W2084790184 @default.
• W3202024792 cites W2087902811 @default.
• W3202024792 cites W2093470517 @default.
• W3202024792 cites W2100793147 @default.
• W3202024792 cites W2108900012 @default.
• W3202024792 cites W2114112946 @default.
• W3202024792 cites W2128544853 @default.
• W3202024792 cites W2141581617 @default.
• W3202024792 cites W2147234492 @default.
• W3202024792 cites W2156257671 @default.
• W3202024792 cites W2161365734 @default.
• W3202024792 cites W2180689864 @default.
• W3202024792 cites W2189381250 @default.
• W3202024792 cites W2189658446 @default.
• W3202024792 cites W2215974404 @default.
• W3202024792 cites W2235186604 @default.
• W3202024792 cites W2271636282 @default.
• W3202024792 cites W2287087896 @default.
• W3202024792 cites W2320216082 @default.
• W3202024792 cites W2326268654 @default.
• W3202024792 cites W2326436700 @default.
• W3202024792 cites W2329137125 @default.
• W3202024792 cites W2353643386 @default.
• W3202024792 cites W2397656784 @default.
• W3202024792 cites W2519806966 @default.
• W3202024792 cites W2531793321 @default.
• W3202024792 cites W2586677999 @default.
• W3202024792 cites W2588837196 @default.
• W3202024792 cites W2594041356 @default.
• W3202024792 cites W2603805385 @default.
• W3202024792 cites W2607672541 @default.
• W3202024792 cites W2733277703 @default.
• W3202024792 cites W2749433605 @default.
• W3202024792 cites W2765171466 @default.
• W3202024792 cites W2783924071 @default.
• W3202024792 cites W2786827898 @default.
• W3202024792 cites W2787406537 @default.
• W3202024792 cites W2787867851 @default.
• W3202024792 cites W2802570455 @default.
• W3202024792 cites W2804933479 @default.
• W3202024792 cites W2884180744 @default.
• W3202024792 cites W2884275607 @default.
• W3202024792 cites W2890236305 @default.
• W3202024792 cites W2890860403 @default.
• W3202024792 cites W2895356586 @default.
• W3202024792 cites W2899370069 @default.
• W3202024792 cites W2906077462 @default.
• W3202024792 cites W2916113878 @default.
• W3202024792 cites W2931932841 @default.
• W3202024792 cites W2951789496 @default.

• next