2023 Spring Graduate Colloquium Series: Anjy-Joe Olatunbosun

Friday, March 3, 2023
3:35 pm - 5:00 pm
Baylor Sciences Building, Room E.231
2023 Spring Graduate Physics Colloquium Series

Anjy-Joe Olatunbosun

Density Functional Theory Transformed into a One-Electron-Reduced-Density-Matrix for the Capture of Static Correlation

Daniel Gibney Jan-Niklas Boyn, and David A. Mazziotti

Density Functional Theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically transformed into a one-electron reduced-density-matrix (1-RDM) functional theory, which can address the limitations of DFT while retaining favorable computational scaling compared to wavefunction-based approaches. In addition to relaxing the idempotency restriction on the 1-RDM in the kinetic energy term, we add a quadratic 1-RDM-based term to DFT’s density-based exchange correlation functional. Our approach, which we implement by quadratic semidefinite programming at DFT’s computational scaling of O(r3), yields substantial improvements over traditional DFT in the description of static correlation in chemical structures and processes such as singlet biradicals and bond dissociations.

For more information contact: Dr. Anzhong Wang 254-710-2276

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