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Automatic transformation of irreducible representations for efficient contraction of tensors with cyclic group symmetry
Yang Gao, Phillip Helms, Garnet Kin-Lic Chan +1
Tensor contractions are ubiquitous in computational chemistry and physics, where tensors generally represent states or operators and contractions express the algebra of these quant…
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…
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…
Tensor factorizations of local second-order Møller Plesset theory
Jun Yang, Yuki Kurashige, Frederick R. Manby +1
Efficient electronic structure methods can be built around efficient tensor representations of the wavefunction. Here we describe a general view of tensor factorization for the com…