MATCOMP

Another current focus of the group is in developing a non-empirical non-local density functional to formally solve the self-interaction errors and strong correlations that are challenging for semi-local density functionals, including SCAN, with the support from the DOE. We are also working on developing density functionals for van der Waals interactions with a focus on the effect of metallic screening, supported by ACS-PRF... The group has strong interests in collaborating with experimental groups to help understand mechanisms of emergent properties or chemical reactivities of materials, and to discover/design materials for particular properties/applications by high throughput computations and machine learning. We are a part of the Louisiana Consortium of Neutron Scattering (LaCNS) studying the couplings between charge, spin, orbital, and lattice degrees of freedom in magnetic materials. We have on-going collaborations with Prof. Zhiqiang Mao's group at Penn State University for..

Also known as: MaTComp Group