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Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunctions
Zhendong Li, Sheng Guo, Qiming Sun +1
The electronic structure of the nitrogenase metal cofactors is central to nitrogen fixation. However, the P-cluster and iron molybdenum cofactor, each containing eight irons, have…
Comment on "Numerical Evidence Falsifying Finite-Temperature Many-Body Perturbation Theory"
Alec F. White, Garnet Kin-Lic Chan
In this comment we address the preprint of Jha and Hirata (arXiv:1809.10316 [physics.chem-ph]) which claims "Numerical Evidence Falsifying Finite-Temperature Many-Body Perturbation…
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…
The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations
Zhendong Li, Junhao Li, Nikesh S. Dattani +2
We report that a recent active space model of the nitrogenase FeMo cofactor, proposed in the context of quantum simulations, is not representative of the electronic structure of th…
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…
A time-dependent formulation of coupled cluster theory for many-fermion systems at finite temperature
Alec F. White, Garnet Chan
We present a time-dependent formulation of coupled cluster theory. This theory allows for direct computation of the free energy of quantum systems at finite temperature by imaginar…