Classical simulation constants and ordering for quantum chemistry simulation

Abstract

Quantum computations based on second quantization are performed by applying one body and two body terms in a selected order. Typically, terms associated with operators that commute are applied prior to application of other terms. In a particular example, one body terms of the form h pp are applied first, followed by two body terms of the form h prrp .

Description

technical field [0001] This disclosure relates to quantum computing for chemical systems. Background technique [0002] One application of quantum computing is in the evaluation of quantum systems. For example, the properties of complex chemical compounds have been identified as amenable to determination using quantum computing. In general, quantum computing can be used to evaluate materials whose properties are based on quantum evaluations of many bulk interactions. Unfortunately, conventional computational methods often require repeated application of products based on complex exponentials of the Hamiltonian associated with the system of interest. So-called "Trotter-Suzuki" extensions are used, but errors can occur in these extensions because the operators associated with these products are usually not commutative. Therefore, traditional methods have inherent errors that can occur regardless of the Trotter-Suzuki step size. Contents of the invention [0003] This Sum...

AI Technical Summary

Problems solved by technology

Unfortunately, conventional computational methods often require repeated application of the product based on the Hamiltonian's complex exponent associated with the system of interest

So-called "Trotter-Suzuki" extensions are used, but errors occur in these extensions because the operators associated with these products usually do not commutate

Therefore, the traditional method has an inherent error that can occur regardless of the Trotter-Suzuki step size

Images