By Center for Functional Nanomaterials Brookhaven
The Comscope center develops Comsuite, a suite of codes which perform ab initio electronic structure and theoretical spectroscopy of strongly correlated materials using DFT and beyond-DFT theoretical frameworks. It combines two types of beyond-DFT methods. The first is focused on computing additional perturbative terms that describe non-local physics. These methods include Hartree-Fock, quasiparticle GW, and self-consistent GW. The second type of beyond-DFT method included in Comsuite applies non-perturbative techniques to the local physics of a subset of electrons around a particular atom. This second type includes the Gutzwiller approximation and dynamical mean field theory (DMFT). Combining the two types allows adjustment of both accuracy and speed, and thus can facilitate analysis and design of materials. Comscope software is: - Suitable for Mott insulators, Hund's metals, charge-transfer insulators, heavy fermion materials, and other classes of strongly correlated materials which defy description within density functional theory; - Able to capture weak correlations in s and p shell materials like typical semiconductors, band insulators, and alkali metals; - Applicable to transition metals, lanthanides, actinides, s and p shell materials; - Appropriate for insulating, metallic, and semi-metallic systems; - Parallelized with MPI. Moreover the quantum impurity solver has been ported to GPU’s and can make efficient use of the entire Summit supercomputer, with a 200x speedup.
