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Hamiltonian symmetries in auxiliary-field quantum Monte Carlo calculations for electronic structure
Mario Motta, Shiwei Zhang, Garnet Kin-Lic Chan
We describe how to incorporate symmetries of the Hamiltonian into auxiliary-field quantum Monte Carlo calculations (AFQMC). Focusing on the case of Abelian symmetries, we show that…
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…
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…
Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method
Mario Motta, Shiwei Zhang
The auxiliary-field quantum Monte Carlo (AFQMC) method provides a computational framework for solving the time-independent Schroedinger equation in atoms, molecules, solids, and a…
Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods
Mario Motta, David M. Ceperley, Garnet Kin-Lic Chan +18
We present numerical results for the equation of state of an infinite chain of hydrogen atoms. A variety of modern many-body methods are employed, with exhaustive cross-checks and…