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Journal article

Mapping Quantum Chemical Dynamics Problems to Spin-Lattice Simulators

Abstract

The accurate computational determination of chemical, materials, biological, and atmospheric properties has a critical impact on a wide range of health and environmental problems, but is deeply limited by the computational scaling of quantum mechanical methods. The complexity of quantum chemical studies arises from the steep algebraic scaling of electron correlation methods and the exponential scaling in studying nuclear dynamics and molecular …

Authors

Saha D; Iyengar SS; Richerme P; Smith JM; Sabry A

Journal

Journal of Chemical Theory and Computation, Vol. 17, No. 11, pp. 6713–6732

Publisher

American Chemical Society (ACS)

Publication Date

November 9, 2021

DOI

10.1021/acs.jctc.1c00688

ISSN

1549-9618