scholarly journals Ab initio nonadiabatic molecular dynamics of charge carriers in metal halide perovskites

Nanoscale ◽  
2021 ◽  
Author(s):  
Wei Li ◽  
Yalan She ◽  
Andrey S. Vasenko ◽  
Oleg V. Prezhdo
Keyword(s):  
Molecular Dynamics ◽  
Time Domain ◽  
Quantum Dynamics ◽  
Density Functional ◽  
Metal Halide ◽  
Charge Carriers ◽  
Functional Theory ◽  
Nonadiabatic Molecular Dynamics ◽  
Halide Perovskites ◽  
Molecular Semiconductors

Atomistic details govern quantum dynamics of charge carriers in metal halide perovskites, which exhibit properties of solid state and molecular semiconductors, as revealed by time-domain density functional theory and nonadiabatic molecular dynamics.

scholarly journals Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

Open Physics ◽  
2013 ◽  
Vol 11 (9) ◽  
Author(s):  
Basile Curchod ◽  
Thomas Penfold ◽  
Ursula Rothlisberger ◽  
Ivano Tavernelli
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Linear Response ◽  
Quantum Dynamics ◽  
Density Functional ◽  
Classical Trajectory ◽  
Ab Initio Molecular Dynamics ◽  
Nuclear Forces ◽  
Functional Theory

AbstractWe review our recent work on ab initio nonadiabatic molecular dynamics, based on linear-response timedependent density functional theory for the calculation of the nuclear forces, potential energy surfaces, and nonadiabatic couplings. Furthermore, we describe how nuclear quantum dynamics beyond the Born-Oppenheimer approximation can be performed using quantum trajectories. Finally, the coupling and control of an external electromagnetic field with mixed quantum/classical trajectory surface hopping is discussed.

scholarly journals Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory

2021 ◽  
Author(s):  
Paul Calio ◽  
Don Truhlar ◽  
Laura Gagliardi
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Cost ◽  
Ab Initio Molecular Dynamics ◽  
Functional Theory ◽  
Active Space ◽  
Pair Density ◽  
Nonadiabatic Molecular Dynamics

We present the first implementation of multiconfiguration pair-density functional theory (MC-PDFT) ab initio molecular dynamics. MC-PDFT is a multireference electronic structure method that in many cases has a similar accuracy (or even better accuracy) than complete active space second order perturbation theory (CASPT2) at a significantly lower computational cost. In this work we introduced MC-PDFT analytical gradients into the SHARC molecular dynamics program for ab initio, nonadiabatic molecular dynamics simulations. We verify our implementation by examining the intersystem crossing dynamics of thioformaldehyde, and we observe excellent agreement with recent CASPT2 and experimental findings. Moreover, with MC-PDFT we could perform dynamics with an active space that was computationally too expensive for CASPT2.

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

Sign in / Sign up

Export Citation Format

Share Document