62 citations · 246 across the 10 of their papers we have counts for
3 papers · 1 filter
Downfolding from Ab Initio to Interacting Model Hamiltonians: Comprehensive Analysis and Benchmarking of the DFT+cRPA Approach
Yueqing Chang, Erik G. C. P. van Loon, Brandon Eskridge +8
Model Hamiltonians are regularly derived from first-principles data to describe correlated matter. However, the standard methods for this contain a number of largely unexplored app…
Prediction for the singlet-triplet excitation energy for the spinel MgTiO using first-principles diffusion Monte Carlo
Brian Busemeyer, Gregory J. MacDougall, Lucas K. Wagner
The spinel, MgTiO, undergoes a transition into a dimerized state at low temperatures that is expected to be a spin singlet. However, no signature of a singlet-triplet trans…
From real materials to model Hamiltonians with density matrix downfolding
Huihuo Zheng, Hitesh J. Changlani, Kiel T. Williams +2
Due to advances in computer hardware and new algorithms, it is now possible to perform highly accurate many-body simulations of realistic materials with all their intrinsic complic…