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Efficient ab initio auxiliary-field quantum Monte Carlo calculations in Gaussian bases via low-rank tensor decomposition
Mario Motta, James Shee, Shiwei Zhang +1
We describe an algorithm to reduce the cost of auxiliary-field quantum Monte Carlo (AFQMC) calculations for the electronic structure problem. The technique uses a nested low-rank f…
Low rank representations for quantum simulation of electronic structure
Mario Motta, Erika Ye, Jarrod R. McClean +4
The quantum simulation of quantum chemistry is a promising application of quantum computers. However, for N molecular orbitals, the gate complexity of performing…
Unified treatment of the total angular momentum of single photons via generalized quantum observables
Mario Motta, Giacomo Guarnieri, Ludovico Lanz +1
In this paper we provide a consistent framework to address the notorious decomposition of the single-photon total angular momentum (TAM) into a spin (SAM) and an orbital (OAM) comp…
Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo
Mario Motta, Shiwei Zhang
We propose an algorithm for accurate, systematic and scalable computation of interatomic forces within the auxiliary-field Quantum Monte Carlo (AFQMC) method. The algorithm relies…