Magnon and spin dynamics in Real-time Time Dependent Density Functional Theory (TDDFT) using the INQ code
ORAL
Abstract
TDDFT is a theory describing the time evolution of quantum mechanical many-electron systems under the influence of external time dependent fields.
INQ [1] is a specially designed software to efficiently solve the real-time TDDFT equations on graphical processing units (GPU), which aim for overcoming the computational limitation of time and size scales of non-equilibrium quantum dynamics
In this work I will give an overview of the capabilities of the INQ code to simulate spin dynamics in real time and discuss the implementation of non collinear magnetic effects into the code.
I will discuss the implementation of exchange-correlation magnetic fields, spin-orbit coupling and the interaction between the electronic system and external magnetic fields.
We will then consider several prototypical examples of spin and magnon dynamics in magnetic molecules and solid after light excitation.
Potential applications range from the study of real time dynamics of magnons to the ultrafast spin dynamics under circularly-polarized laser excitation, as well as spectroscopic signatures such as magnetic circular dichroism and pump-probe Kerr rotation.
[1] X Andrade, CD Pemmaraju, A Kartsev, J Xiao, A Lindenberg, S Rajpurohit, LZ Tan, T Ogitsu and A Correa, Journal of Chemical Theory and Computation 17, 7447 (2021). DOI: 10.1021/acs.jctc.1c00562
INQ [1] is a specially designed software to efficiently solve the real-time TDDFT equations on graphical processing units (GPU), which aim for overcoming the computational limitation of time and size scales of non-equilibrium quantum dynamics
In this work I will give an overview of the capabilities of the INQ code to simulate spin dynamics in real time and discuss the implementation of non collinear magnetic effects into the code.
I will discuss the implementation of exchange-correlation magnetic fields, spin-orbit coupling and the interaction between the electronic system and external magnetic fields.
We will then consider several prototypical examples of spin and magnon dynamics in magnetic molecules and solid after light excitation.
Potential applications range from the study of real time dynamics of magnons to the ultrafast spin dynamics under circularly-polarized laser excitation, as well as spectroscopic signatures such as magnetic circular dichroism and pump-probe Kerr rotation.
[1] X Andrade, CD Pemmaraju, A Kartsev, J Xiao, A Lindenberg, S Rajpurohit, LZ Tan, T Ogitsu and A Correa, Journal of Chemical Theory and Computation 17, 7447 (2021). DOI: 10.1021/acs.jctc.1c00562
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Presenters
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Jacopo Simoni
University of Wisconsin Madison, University of Wisconsin-Madison, University of Wisconsin - Madison
Authors
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Jacopo Simoni
University of Wisconsin Madison, University of Wisconsin-Madison, University of Wisconsin - Madison
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Wuzhang Fang
University of Wisconsin - Madison, University of Wisconsin–Madison
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Andrew Grieder
University of Wisconsin - Madison
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Xavier Andrade
Lawrence Livermore National Laboratory
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Alfredo A Correa
Lawrence Livermore Natl Lab
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Tadashi Ogitsu
Lawrence Livermore National Laboratory
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Yuan Ping
University of Wisconsin - Madison