Theoretical Chemistry




The MolSSI Workshop for Quantum Chemistry and Materials Simulation is held at Caltech!
The conference was sponsored by MolSSI and took place from 06/29/18 - 06/30/18 at Caltech. It was hosted by Dr. Qiming Sun and the Chan Group. [Event Page] 06-29-18


Josh's latest work on investigating atomic spin is published in JPCL!
Josh's paper titled "The Fate of Atomic Spin in Atomic Scattering Off Surfaces" is published in JPCL. [Journal of Physical Chemistry Letters] 05-30-18


The Chan Group Organizes a Periodic Methods Hack-a-thon!
The Chan Group holds a second Hack-a-thon towards the development of periodic methods in Pyscf! [See our previous one here!] 05-25-18


Ushnish's work on exact fluctuations is published in PRL
Ushnish's paper titled "Exact Fluctuations of Nonequilibrium Steady States from Approximate Auxiliary Dynamics" is published in PRL. [Physics Review Letters] 05-22-18


Ushnish's latest work on importance sampling deviations in nonequilibrium steady states is published in JCP
Ushnish's paper titled "Importance sampling large deviations in nonequilibrium steady states. I" is published in JCP. [Journal of Chemical Physics] 05-18-18


Erika Ye receives the Google PhD fellowship in Quantum Computing
Our collaborating student Erika Ye is named a Google PhD fellowship recipient. The fellowship provides full tuition and fees plus a stipend to be used for living expenses, travel, and personal equipment. Congratulations, Erika! [Google PhD Fellowship Program] 04-05-18


Matt O'Rourke and Jason Yu receive the NSF Graduate Research Fellowship
Congratulations to our first year students Matt O'Rourke and Jason Yu for recieving the 2018 NSF GRFP. The fellowship provides three years of financial support and cost-of-education allowance for tuition and fees. [Caltech NSF Award Anouncement] 04-02-18


Josh's latest work on RT-DMET for non-equilibrium electron dynamics is published in JCP
Josh's paper titled "A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics" is published in JCP. [Journal of Chemical Physics] 02-07-18


Narbe's paper on lowering the complexity of quantum chemistry methods is published in JCP
Narbe's paper titled "Lowering of the complexity of quantum chemistry methods by choice of representation" is published in JCP. [Journal of Chemical Physics] 01-23-18