From the 1 of 4 linked papers with an AI index.
5 papers
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…
Engineering molecular potential energy surfaces using magnetic cavity quantum electrodynamics
Lukas Weber, Leonardo dos Anjos Cunha, Johannes Flick +1
We investigate the effects of coupling a quantum-magnetic cavity field to molecules. Our high-precision auxiliary-field quantum Monte Carlo calculations capture the effect of the c…
Phaseless auxiliary-field quantum Monte Carlo method for cavity-QED matter systems
Lukas Weber, Leonardo dos Anjos Cunha, Miguel A. Morales +2
We present a generalization of the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method to cavity quantum-electrodynamical (QED) matter systems. The method can be formulate…
The light-matter correlation energy functional of the cavity-coupled two-dimensional electron gas via quantum Monte Carlo simulations
Lukas Weber, Miguel A. Morales, Johannes Flick +2
We perform extensive simulations of the two-dimensional cavity-coupled electron gas in a modulating potential as a minimal model for cavity quantum materials. These simulations are…
Carlo.jl: A general framework for Monte Carlo simulations in Julia
Lukas Weber
Carlo is a Monte Carlo simulation framework written in Julia. It provides MPI-parallel scheduling, organized storage of input, checkpoint, and output files, as well as statistical…