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physics.chem-ph2023
Toward linear scaling auxiliary field quantum Monte Carlo with local natural orbitals
Jo S. Kurian, Hong-Zhou Ye, Ankit Mahajan +2
We develop a local correlation variant of auxiliary field quantum Monte Carlo (AFQMC) that is based on local natural orbitals (LNO-AFQMC). In LNO-AFQMC, independent AFQMC calculati…
physics.chem-ph2023
Response properties in phaseless auxiliary field quantum Monte Carlo
Ankit Mahajan, Jo S. Kurian, Joonho Lee +2
We present a method for calculating first-order response properties in phaseless auxiliary field quantum Monte Carlo (AFQMC) through the application of automatic differentiation (A…
physics.chem-ph2023
Relativistic semistochastic heat-bath configuration interaction
Xubo Wang, Sandeep Sharma
In this work we present the extension of semistochastic heat-bath configuration interaction (SHCI) to work with any two-component and four-component Hamiltonian. Vertical detachmen…