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SUMMARY:Atto fridays seminar Simulating Photo-Excited Processes using Grids and Gaussian Wavepackets
DESCRIPTION:Atto fridays seminar series – Friday 07/11\, 3pm UK time\, online \nThis is to let you know that there is an Atto Fridays seminar this Friday\, 07/11/2025\, at 3pm UK time\, online. Our speaker is Professor Graham Worth (UCL) and he will talk about Simulating Photo-Excited Processes using Grids and Gaussian Wavepackets\n\nRegistration is free at\nhttps://us02web.zoom.us/webinar/register/WN_NZHnO6i7Sb2IJYLA6z9V9g\n\nAlternatively you can watch the live-streaming on YouTube at https://www.youtube.com/@QuantumBattles\n(The live chat is open for subscribers)\n\nBelow you will find an abstract and a brief bio of the speaker.\n----\nTitle: Simulating Photo-Excited Processes using Grids and Gaussian Wavepackets\n\nAbstract:\nSimulating the time-evolution of molecular systems after photo-excitation is\ncomplicated by the need to include a manifold of excited electronic states.\nThese states are coupled by so-called non-adiabatic coupling due to\nthe interaction of the electronic and nuclear motion which\nmakes the system highly quantum mechanical. As a result it is necessary to solve\nthe time-dependent Schroedinger Equation (TDSE) for reliable results.\nTo solve the TDSE\, however\, is a hard computational problem due to the\nexponential scaling of required resources with system size. The\nmulti-configuration time-dependent Hartree (MCTDH) method provides a suitable\nalgorithm that efficiently contracts the wavefunction to make it manageable\nfor many degrees of freedom [1]. Such simulations can provide a full description\nof the evolving system\, and it is possible to include the excitation by light\npulses to obtain a spectroscopic signal that can be directly compared to\nexperiments\, such as REMPI spectra [2]. It is also possible to study the\ncoherences induced in a system by a set of pulses [3]. These simulations\,\nhowever\, are constrained by the need for an analytic Hamiltonian\, which is\nusually unable to describe long-range motions. For this\, methods such as\nthe direct dynamics variational multi-configuration Gaussian (DD-vMCG)\nmethod are required that calculate the potential surfaces on-the-fly and so\nallow a flexible description of the longe-time molecular response[4].\n\n[1] Beck et al Phys. Rep. (00) 324: 1\n[2] Dey et al PCCP (24) 26: 3451\n[3] Dey et al PRL (22) 129: 173203\n[4] Spinlove et al Farad. Discuss. (18) 212: 191\n\nShort Bio:\n\nGraham Worth is a Professor of Computational Chemistry at University College London.\nHe did his PhD at Oxford University developing Free Energy Perturbation simulations\nfor condensed phase thermodynamics. He then did postdoctoral work at the EMBL and\nHeidelberg University\, where he started working on the MCTDH method for the quantum\ndynamics simulations of polyatomic molecules. He is now a lead developer of the\nQuantics suite for quantum dynamics\, which includes a range of algoritjms to solve\nthe time-dependent Schroedinger Equation\, including MCTDH and Gaussian wavepacket\nmethods. His main interests are simulating non-adiabatic dynamics and photo-excited\nprocesses. Present development work focuses on generating potential surfaces on-the-fly\nusing direct dynamics.\n\nAll welcome!\n\nCarla Faria (on behalf of the Atto Fridays team)
URL:https://laserlab-europe.eu/event/atto-fridays-seminar-simulating-photo-excited-processes-using-grids-and-gaussian-wavepackets/
CATEGORIES:conference calendar
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