Showing 2018Show all
3 papers · 1 filter
physics.chem-ph2018
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…
cond-mat.str-el2018
Efficient representation of long-range interactions in tensor network algorithms
Matthew J. O'Rourke, Zhendong Li, Garnet Kin-Lic Chan
We describe a practical and efficient approach to represent physically realistic long-range interactions in two-dimensional tensor network algorithms via projected entangled-pair o…
physics.chem-ph2018
An efficient stochastic algorithm for the perturbative density matrix renormalization group in large active spaces
Sheng Guo, Zhendong Li, Garnet Kin-Lic Chan
We present an efficient stochastic algorithm for the recently introduced perturbative density matrix renormalization group (p-DMRG) method for large active spaces. The stochastic i…