automatic differentiation 1hartree-fock 1mean-field theory 1quantum many-body 1solver development 1variational optimization 1
From the 1 of 2 linked papers with an AI index.
2 papers
cond-mat.str-el2026
AutoHF: a general Hartree-Fock solver utilizing direct energy minimization with automatic differentiation
Ryan Levy, Brandon Eskridge, Lukas Weber +2
The paper introduces AutoHF, a general-purpose Hartree‑Fock solver that finds the optimal Slater determinant for quantum many‑fermion Hamiltonians by directly minimizing the variat…
cond-mat.str-el2024
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…