Spring 2023 Schedule

• Thursday, Jan 12, 2023 – Natalie proposes to lead a discussion of the recent PRB Letter – “Ab initio canonical sampling based on variational inference” DOI 10.1103/PhysRevB.L161110. (The work is one of many efforts to use machine learning potentials to extend DFT capabilities to model complicated systems including temperature, anharmonicity, disorder effects. In this case the fitting methodology is based on statistical mechanical concepts.)
• Thursday, Jan 19, 2023 -- Group discussion of databases and of how to create program input files from standard crystallographic information. At the end of the session, hopefully we will have good ideas on how to best use the Materials Project Database – https://materialsproject.org/ and/or the Open Quantum Data Base – https://oqmd.org/. Please bring your laptops as well as your ideas.
• Thursday, Jan 26, 2023 -- Owen Ganter - “Modeling conformational transitions in θ-(ET)2MM’(SCN)4 type materials”
• Thursday, Feb 2, 2023 -- Steve Winter - “Magnetoelastic Couplings and Thermal Transport”
• Thursday, Feb 9, 2023 -- Informal discussion with colloquium speaker – Professor Eric Bittner from the University of Houston, hosted by ARS Kandada. Webpage: https://uh-chemtheory.com/
• Thursday, Feb 16, 2023 -- Dominique Itanze - “Modeling the catalytic activity of CuP2 including the effects of solvation and electrode potentials”.
• Thursday, Feb 23, 2023 – Sean Anderson, Adam Carlson, and Cody Stevens from the cluster
• Thursday, Mar 2, 2023 -- March meeting practice talks -- Ramesh Dhakal and Wells Graham practice their contributed talks
• Thursday, Mar 9, 2023 -- Spring break and March meeting
• Thursday, Mar 16, 2023 -- Cory Lynch -- “Simulations and analyses of promising ion conducting electrolytes for all-solid-state batteries”
• Thursday, Mar 23, 2023 -– Trevor Jenkins -- "Applying Lessons from Reduced Gradient Analysis to the Development of a New Exchange Functional for Molecular Crystals"
• Thursday, Mar 30, 2023 – Timothy Carlson -- MRS meeting practice talk -- “The Case for Topological Insulators as Room-Temperature Qubit Architectures.”
• Thursday, Apr 6, 2023 -- Thursday, Apr 6, 2023 -- Ramesh Dhakal – “Different Magnetic interactions in the cobaltates” and Sam Griffiths –”Modeling Spin Correlation Functions with Sunny”
• Thursday, Apr 13, 2023 -- Haardik Pandey’s Ph. D. defense public talk at 9 AM – “Modeling Properties of Metal-Organic Frameworks with Density Functional Theory”
• Thursday, Apr 20, 2023 -- Wells Graham – “Overview of RASPA: A molecular simulation software"
• Thursday, Apr 27, 2023 – (officially reading day)