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DTSTART;TZID=America/Los_Angeles:20210310T120000
DTEND;TZID=America/Los_Angeles:20210310T120000
DTSTAMP:20260618T143514
CREATED:20210304T164531Z
LAST-MODIFIED:20210304T164531Z
UID:13448-1615377600-1615377600@www.chemistry.ucla.edu
SUMMARY:Chem 218 Student Exit Seminar: Wenfei Li
DESCRIPTION:Developing Highly Efficient Electronic Structure Theory Methods for Large Scale Simulations \n Electronic structure simulations are now becoming an indispensable tool in chemistry research. The overall goal is to develop methods that give accurate results without sacrificing efficiency. In our group\, we incorporate various computational techniques to drastically reduce the cost of simulations. This allows us to run large scale simulations that were not previously possible. Our major innovation is stochastic quantum chemistry\, where we replaced the summation over thousands of deterministic orbitals to an average over much smaller number of stochastic orbitals\, and sometimes only a few suffices. This leads to significant increase in efficiency. In this seminar\, I will talk about my two projects under the stochastic quantum chemistry framework. The first project involved developing an embedding stochastic framework\, where a sub-system of interest is treated using deterministic orbitals\, while the rest of the system is treated using stochastic orbitals. This way\, we can selectively reduce the stochastic errors associated with that sub-system. The second project involved finding an optimal DFT starting point for our stochasticGW code. Apart from that\, I will also introduce our orthogonal projector augmented wave package. Compared with the norm-conserving pseudopotential approach\, the PAW method will allow a lower kinetic energy cutoff\, hence greatly enhances the efficiency of electronic structure theory simulations.
URL:https://www.chemistry.ucla.edu/seminars/chem-218-student-exit-seminar-wenfei-li/
CATEGORIES:Other,Seminars
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DTSTART;TZID=America/Los_Angeles:20210310T160000
DTEND;TZID=America/Los_Angeles:20210310T160000
DTSTAMP:20260618T143514
CREATED:20210120T172051Z
LAST-MODIFIED:20210120T172051Z
UID:13425-1615392000-1615392000@www.chemistry.ucla.edu
SUMMARY:Chem 278: Prof. Long Luo
DESCRIPTION:Electrifying Inorganic and Organic Synthesis \nAbstract: Electrochemical synthesis is a powerful tool for formulating functional materials and moleculesbecause it offers an additional level of control over the synthesis relative to its chemical counterpart by fine-tuning mass transfer\, potential\, or current. Electrochemical synthesis also allows the convenient analysis of chemical reaction thermodynamics and kinetics using the current signal generated during the electrochemical synthesis. In this talk\, two recent advancements in electrochemical synthesis will be presented: (1) Electrochemical gelation of nanoparticles and (2) Alternating current electrolysis for organic synthesis. 
URL:https://www.chemistry.ucla.edu/seminars/chem-278-prof-long-luo/
CATEGORIES:Inorganic Chemistry,Seminars
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