Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory
Publications associées (36)
Graph Chatbot
Chattez avec Graph Search
Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.
AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.
Social, economic, and political pressures are causing a shift in the global energy mix, with a preference toward renewable energy sources. In order to realize widespread implementation of these resources, large-scale storage of renewable energy is needed. ...
Nowadays most of the decisions in the field of energy supply lead to an increased use of renewable energy resources. Such decisions imply several consequences for instance in electrical power generation. Indeed, replacing conventional energy sources by mor ...
Given the large energy required for its electronic excitation, the most important properties of the water molecule are governed by its ground potential energy surface (PES). Novel experiments are now able to probe this surface over a very extended energy r ...
The effect of mechanical strain on the binding energy of adsorbates to late transition metals is believed to be entirely controlled by electronic factors, with tensile stress inducing stronger binding. Here we show, via computation, that mechanical strain ...
Quantum beat spectroscopy has been used to measure rate coefficients at 300 K for collisional depolarization for NO(A (2)Sigma(+)) and OH(A (2)Sigma(+)) with krypton. Elastic depolarization rate coefficients have also been determined for OH(A) + Kr, and sh ...
District energy systems could be used together with centralized and decentralized energy conversion technologies in order to reduce the amount of CO2 emissions. One way to transfer the produced energy from these technologies to users is to implement the co ...
Non-covalent interactions occur between and within all molecules and have a profound impact on structural and electronic phenomena in chemistry, biology, and material science. Understanding the nature of inter-and intramolecular interactions is essential n ...
We 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 descr ...
Characterizing and predicting the nuclear dynamics of electronically excited molecules is of paramount importance to the understanding of photochemical and photophysical processes in molecules and to the development of new technologies in domains like sola ...
In this short review, some recent advances are discussed in the development of computational techniques to perform large-scale screening of materials for energy-related applications. We focus on carbon capture and methane storage in different classes of na ...