Development of a non-adiabatic ab initio molecular dynamics method and its application to photodynamical processes
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.
A new method is presented for performing first-principles molecular-dynamics simulations of systems with variable occupancies. We adopt a matrix representation for the one-particle statistical operator to introduce a ''projected'' free en ...
A simplified formulation of the harmonic reaction path Hamiltonian (RPH) approach is used to calculate mode specific tunneling splittings and stereomutation times in (CH3OH)-C-12 and (CH3OH)-C-13. The experimental torsional spectrum is very well reproduced ...
A review. Ab initio mol. dynamics (MD) allows realistic simulations to be performed without adjustable parameters. In recent years, the technique has been used on an increasing no. of applications to biochem. systems. Here we describe the principles on whi ...
Cyclic AMP response element binding protein (CREB) is involved in activation of transcriptional DNA machinery by binding to the coactivator CREB-binding protein (CBP). The interactions between CREB serine phosphate (pSer133) and specific CBP residues (Tyr6 ...
We have studied the femtosecond dynamics of excitonic resonances in quantum well microcavities under strong excitation. Very strong non-linearities are observed, which bear clear resemblance to the non-linearities of an atomic two-level system. The fact th ...
We report calculations of the electronic ground state potential energy surface (PES) of hydrogen peroxide covering, in an almost global fashion, all six internal degrees of freedom by two different ab initio techniques. Density functional theory (DFT) calc ...
A fully two-dimensional study of the electronic sub-bands in crescent-shaped quantum wires is presented. The confinement energies and the wave functions are compared by means of an aspect ratio to those produced by the adiabatic approximation. Guidelines f ...
Si 2p con-level shifts for a series of molecules are calculated within the local density approximation to density functional theory. Using a pseudopotential approach, the shifts are calculated both in the initial-state approximation and including core-hole ...
A weakly-onedimensional heterostructure is a quantum wire structure tailored so that the carriers are tightly confined in a direction, weakly confined in another and free to move in the third. The electronic bound states are computed using the envelope fun ...
We consider the transition probability for two-level quantum-mechanical systems in the adiabatic limit when the Hamiltonian is analytic. We give a general formula for the leading term of the transition probability when it is governed by N complex eigenvalu ...
