Hydrogen dynamics in solid formic acid: insights from simulations with quantum colored-noise thermostats
Graph Chatbot
Chat with Graph Search
Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.
DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.
This thesis is focused on classical and semiclassical approximations of a specific quantum time correlation function, the “quantum fidelity.” Namely, we rigorously study the efficiency of a continuous class of algorithms for the evaluation of its classical ...
This is an overview of a program of stochastic deformation of the mathematical tools of classical mechanics, in the Lagrangian and Hamiltonian approaches. It can also be regarded as a stochastic version of Geometric Mechanics.The main idea is to construct ...
We derive equations of motion for the dynamics of anisotropic particles directly from the dissipative Vlasov kinetic equations, with the dissipation given by the double-bracket approach (double-bracket Vlasov, or DBV). The moments of the DBV equation lead ...
The rates of intramolecular proton transfer are calculated on a full-dimensional reactive electronic potential energy surface that incorporates high-level ab initio calculations along the reaction path and by using classical transition state theory, path-i ...
We investigate, theoretically, the joint relaxation of orbital and structure in postexcitation dynamics of Rydberg states of cluster BaArN (N = 250). Mixed quantum-classical dynamics is used to account for the nonadiabatic transitions among more than 160 e ...
The motion of the excess proton is understood as a process involving interconversion between two limiting states, namely, the Eigen and Zundel cations. Nuclear quantum effects (NQE) and the organization of the surrounding solvent play a significant role in ...
Due to the current interest in nanotechnology, there is a strong desire for comprehensive knowledge on the underlying mechanisms governing the nanometric machining process. This article employs molecular dynamics to study nanomachining in ductile crystalli ...
While rigorous quantum dynamical simulations of many-body systems are extremely difficult (or impossible) due to exponential scaling with dimensionality, the corresponding classical simulations ignore quantum effects. Semiclassical methods are generally mo ...
The fluctuation theorem is a pivotal result of statistical physics. It quantifies the probability of observing fluctuations which are in violation of the second law of thermodynamics. More specifically, it quantifies the ratio of the probabilities of obser ...
The ultrafast nonadiabatic dynamics of a prototypical Cu(I)phenanthroline complex, Cu(dmp)(2) (dmp = 2,9-dimethyl-1,10-phenanthroline), initiated after photoexcitation into the optically bright metal-to-ligand charge-transfer (MLCT) state (S-3) is inv ...
