New Frontiers in QMC Materials Science

03:00 PM - 04:00 PM
Jaron Krogel, Postdoctoral Research Associate, ORISE
Materials Science and Technology Division, Materials Theory Group, Seminar
Chemical and Materials Sciences Building (4100), Room J-302
Email: Fernando Reboredo

Materials based on transition metal oxides are essential to a range of energy technologies. The electronic properties of this class of materials is difficult to accurately describe via traditional ab initio methods such as Density Functional Theory (DFT). Quantum Monte Carlo (QMC) methods are a class of highly accurate, but computationally demanding, electronic structure methods that go beyond DFT for both quantum chemical and condensed matter systems. Due to rapid increases in computing power (e.g. Titan) and the near perfect parallel scaling of the method, QMC has been expanding on many frontiers. In this seminar, I will detail my involvement in a few of these frontiers, including QMC investigations of transition metal oxide materials, high-throughput computing, and measurement of quantities beyond the total energy. I will review recent applications of the method to representative cuprates: obtaining the superexchange parameter in the one-dimensional cuprate Ca2CuO3 and charge excitations in the two-dimensional cuprate Ca2CuO2Cl2. I will also cover the application of QMC to the longstanding problem of charged oxygen vacancies in ZnO. With sufficient care taken to minimize controllable sources of error, it is demonstrated that QMC is capable of a predictive level of accuracy in these challenging systems.


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