The Computational Laboratory of Quantum Materials (CLoQM) is led by Dr. Li Yang in the Department of Physics at Washington University in St. Louis.

We are interested in developing and employing the large-scale, first-principles simulations of quantum mechanics without adjustable parameter to understand electronic structures and excited-state properties of solids and to further predict novel electronic, optical, thermal, and topological properties for applications.

Our research tries to answer a few fundamental scientific questions that are also crucial for applications:

  • How electrons interact with each other and impact quantum excited states, such as quasiparticles and optical properties.
  • How these fundamental excitations, such as quasiparticles, excitons, plasmons, and phonons, interact and couple with each other to form novel quantum excitations that decide electronic, thermal, and optical properties of materials.
  • How these quantum excited states are modified by quantum confinement of reduced-dimensional structures and how to engineer them for novel transport, photovoltaic, and thermoelectric applications.
  • Understanding electric and magnetic polarization in materials and how to realize them in reduced-dimensional structures for next-generation transistors and memory devices.

Please browse our Research and Publications for more details on our ongoing and completed projects, as well as Software for tools we have developed.

We acknowledge the support from Washington University, National Science Foundation (NSF), and Air Force Office of Scientific Research (AFOSR).