Excitations Dynamics Driving Electronic Correlations in Molecules and Solids
Capturing the dynamics of electronic excitations in realistic systems containing more than a few electrons is one of the outstanding theoretical challenges. Dynamical quantum fluctuations mediate interactions among excited electrons (and holes), determining the material electronic structure and optoelectronic response. A predictive ab-initio theory is critical for understanding, predicting, and designing novel compounds with tailored (quantum) properties. In this talk, I will discuss my group's developments tackling the first-principles description of excitation dynamics in molecular and condensed systems containing up to several thousands of electrons. We employ the concept of downfolding - "lossless" compression of the (otherwise intractable) many-body problem on an effective few-body problem solved by a combination of real-time evolution of quantum fluctuations and statistical correlators. I will exemplify these approaches in practical applications to molecules and quantum materials. Together with efficient low-scaling numerical techniques, it is generally applicable to (quantum) material science and chemistry problems and constitutes an ideal platform for simulating complex nanoscale systems, such as molecular assemblies or materials interfaces.
About the speaker
Prof. Vojtech Vlcek Dr. Vlcek received his PhD in 2016 jointly from The Hebrew University of Jerusalem (Israel) and University of Bayreuth (Germany), where he studied in chemistry and physics departments. His PhD was sponsored by Minerva Fellowship of the Max Planck society. From 2016 till 2018, Dr. Vlcek continued as a postdoctoral researcher at UCLA in the department of Chemistry and Biochemistry. He joined the faculty at UCSB in 2018. Our group focuses on development of new theoretical approaches to electronic structure and dynamics. We combine density functional theory, quantum field theory and quantum statistical methods with radically new stochastic approaches to investigate large systems where interesting chemistry and physics occurs. In particular, we are interested in electronic excitations in chemically heterogeneous and complex nanoscale systems.
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