Methods and systems for quantum computing enabled molecular ab initio simulations using quantum-classical computing hardware

A quantum and molecular technology, applied in quantum computers, calculation models, calculations, etc., to achieve the effect of reducing the demand for resources

Pending Publication Date: 2020-09-11
グッドケミストリーインコーポレイテッド
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0006] Recognized herein is the need for quantum algorithms and circuits that efficiently exploit current and near-term quantum computing systems to solve complex quantum chemical problems

Method used

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  • Methods and systems for quantum computing enabled molecular ab initio simulations using quantum-classical computing hardware
  • Methods and systems for quantum computing enabled molecular ab initio simulations using quantum-classical computing hardware
  • Methods and systems for quantum computing enabled molecular ab initio simulations using quantum-classical computing hardware

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example 1

[0147] Example 1 (n-heptane)

[0148] The correlation between the total quantum mechanical energy calculations with and without PD was investigated for different conformations of the compounds. The simulation results of the fixed conformation of PD may not be within the range of chemical accuracy. However, if this is due to a systematic error, comparing two erroneous results for different conformers of the same molecule removes the error and provides an accurate relative quantum mechanical energy difference between the two conformations of the molecule. Thus, even without the best precise estimate of the total quantum mechanical energy for each individual conformer, this method can be used to accurately select the best conformer based on their total quantum mechanical energy values ​​( For example, the most stable conformer). Under this approach, more aggressive PD techniques (e.g., DC with a relatively small buffer size) can be used to find the best conformer from the poo...

example 2

[0152] Example 2 (3-methylheptane)

[0153] As observed, both FMO and DC work relatively well for simple polymer systems. Next, if Figure 7 As shown, by moving a methyl group to the carbon atom at the "3" position of n-heptane to generate 3-methylheptane, a diverse energy spectrum was generated for detection. The introduction of a methyl group into the "3" position makes the molecule asymmetric. As in the case of n-heptane, the conformational set of 3-methylheptane was generated by changing the four dihedral angles by 120 degrees (trans, side, side') and removing the high-energy conformations to obtain 65 conformations .

[0154] Figure 8 The quantum mechanical energy distribution (energy relative to the lowest energy) obtained by CCSD is shown to illustrate how one methyl group modulates and diversifies the quantum mechanical energy spectrum from n-heptane. Figure 9 A comparison between the exact CCSD and DC-CCSD results and between the exact CCSD and FMO-CCSD resul...

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Abstract

The present disclosure provides methods and systems for using a hybrid architecture of quantum and classical computing to compute the quantum mechanical energy and/or electronic structure of a chemical system, as well as to identify stable conformations of a chemical system (e.g., a molecule) and/or to perform an ab initio molecular dynamics calculation or simulation on the chemical system.

Description

[0001] cross reference [0002] This application claims the benefit of U.S. Provisional Patent Application Serial No. 62 / 593,060, filed November 30, 2017, which is hereby incorporated by reference in its entirety for all purposes. Background technique [0003] In chemistry and biology, because molecular functions are inherently embedded in molecular conformation, it is of great significance to identify and predict the electronic structure of molecules and the most energetically stable conformers. For example, it is known that the rate of reaction in a catalytic reaction can vary significantly based on which of several different conformational catalysts is used. As another example, proteins are known to function only when they form a certain tertiary structure. [0004] To accurately identify and predict the electronic structure and the most stable conformer, highly accurate quantum chemical methods such as coupled cluster theory (CC) or full configuration interaction (Full C...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06N10/00G16C10/00G16C20/30G16C20/90
CPCG06N10/00G16C10/00G16C20/30G16C20/90G06N5/01G16C20/20
Inventor 山崎健阿尔曼·扎里巴菲亚恩松浦俊司
Owner グッドケミストリーインコーポレイテッド
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