RUI: Exciton-Phonon Interactions in Solids based on Time-Dependent Density Functional Perturbation Theory

The main objective of the project is to develop an accurate, efficient and robust ab initio approach capturing exciton-phonon interactions in solids to address cutting-edge scientific problems . The method is based on time-dependent density functional perturbation theory (TDDFPT) and will be implemented in major open source software, Quantum ESPRESSO, as a plug-and-compute module. The propose...

Tuning Interfacial Excitonic Binding in Twisted Two-Dimensional MoS2 Bilayers

Two-dimensional (2D) layered molybdenum disulfide (MoS2) has attracted much attention due to its outstanding intrinsic properties and diverse applications. Defects and heterostructures usually play an important role in tailoring the various properties of MoS2 based 2D materials. And strong excitonic effect due to the quantum confinement in 2D MoS2 may be responsible for large variation of electric and optical properties...

PREM Computational Research and Education for Emergent Materials

This Partnership in Research and Education in Materials (PREM) expands and strengthens a long-term partnership between W. M. Keck Computational Materials Theory Center (CMTC) at California State University Northridge and Princeton Center for Complex Materials (PCCM). The overarching vision of the PREM is to establish a joint research powerhouse on computational materials science and to increase recruitment, retention and degree atta...

PREM: Partnership between CSUN and Princeton for Quantum Materials

This proposal requests funds to expand and strengthen the research and educational activities of W. M. Keck Computational Materials Theory Center (CMTC) at California State University Northridge (CSUN), a Hispanic-serving institution by forming a long-term and formal collaborative partnership with Princeton Center for Complex Materials (PCCM), an NSF-funded Materials Research Science and Engineering Center. The overarching vision...