Molecular Quantum Dynamics

Ab-initio molecular dynamics •Performs a full quantum calculation of the electronic structure at every time step (for every configuration of the atomic nuclei), ab-initio = from first principles •Forces are found the dependence of the energy on the particle positions •Much higher accuracy than classical MD, but much

After reviewing molecular quantum dynamics induced by the interaction with electromagnetic field and the most common semiclassical approximations to quantum dynamics, we explain details of the thawed Gaussian approximation and its variants. Next, we discuss the time-dependent approach to steady-state and time-resolved electronic spectroscopy ...

Classical molecular dynamics and thermodynamics in phase space. 2. Exact real-time quantum dynamics. Time-dependent Schrdinger's equation. Born-Oppenheimer approximation and potential energy surfaces. Time-correlation functions. Methods of quantum propagation of wave functions. Split operator method and the fast Fourier transform. 3.

Diffusion in Liquids from Molecular Dynamics Simulations; Simulating a creep experiment of polycrystalline copper; Metadynamics Simulation of Cu Vacancy Diffusion on Cu(111) - Using PLUMED; Open-circuit voltage profile of a Li-S battery: ReaxFF molecular dynamics; Viscosity in liquids from molecular dynamics simulations

First-principles molecular dynamics (FPMD) codes are used by biologists, chemists, and physicists to calculate interactions between atoms and molecules. These codes are based on quantum mechanics modeling and many elements of these computations are proportional to the square or cube of the system size. Thus, with traditional algorithms, the ...

Introduction and conceptual background.- Heterogeneous catalysis.- Reactive scattering and rate constants.- Photodissociation through tunneling effects.- Spectroscopy involving spin-orbit or vibronic coupling.- Infrared spectroscopy: importance of zero point and tunneling effects.- Photochemistry involving non-adiabatic transitions : importance of quantum interferences.- …

Jun 05, 2012 Important preliminaries on atoms. Part IV. Determination of electronic structure: the three basic methods. Part V. Predicting properties of matter from electronic structure – recent developments. 18. Quantum molecular dynamics (QMD) …

Mar 23, 2022 Here, via molecular dynamics and quantum chemical calculations, Cupellini et al. show that lutein/chlorophyll pairs in light-harvesting complex II can quench excess energy via a transient charge ...

Mar 31, 2014 Molecular Quantum Dynamics book. Read reviews from world’s largest community for readers. Emphasizing fundamental educational concepts, this book offers ...

May 30, 2018 Molecular dynamics simulated by photons. The microscopic behaviour of molecules can be difficult to model using ordinary computers because it is governed by quantum physics. A photonic chip ...

Molecular Quantum Dynamics and Spectroscopy (TQDSpec) The group works on a wide variety of topics involving photo chemistry, coherent control, polaritonic chemistry, ultrafast spectroscopy, and numerical methods related to quantum dynamics. Polaritonic Chemistry and Light-Matter Materials.

Molecular quantum dynamics. Snapshots of modern mathematics from Oberwolfach . Molecular quantum dynamics . We provide a brief introduction to some basic ideas of Molecular Quantum Dynamics. We discuss the scope, strengths and main applications of this field of science. Finally, we also mention open problems of current interest in this exciting ...

Visualization of molecular quantum dynamics. Proceedings of the tenth international conference on 3D Web technology - Web3D '05, 2005. Nigel John. Keith Hughes. Nigel John. Keith Hughes. Download PDF. Download Full PDF Package. This paper. A short summary of this paper. 37 Full PDFs related to this paper.

We perform theoretical studies of molecular reactions that require a solid quantum description of both electrons and nuclei. ... The goal is to obtain a fundamental understanding of the molecular dynamics and to investigate the limitations of the approximations that have to be done when the underlying equations are solved. Group members.

•Quantum molecular dynamics (QMD) code developed by Prof. Fuyuki Shimojoat Kumamoto University in Japan •Various eXtensionsco-developed with USC-CACS: NonadiabaticQMD, linear-scaling divide--conquer, parallelization, etc. •Unique features: Interatomic forces with electronic excitation to study photo-excited lattice dynamics