Methods And Systems For Quantum Computing Enabled Molecular AB Initio Simulations
Assignee1Qb Information Technologies Inc.
InventorsTakeshi YAMAZAKI, Arman ZARIBAFIYAN, Shunji MATSUURA, Rudolf PLESCH
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Abstract
The present disclosure provides methods and systems for using a hybrid architecture of classical and non-classical (e.g., quantum) 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.
Claims21
1-99. (canceled)
A method for performing a quantum mechanical energy or electronic structure calculation for a chemical system, said method being implemented by a hybrid computing unit comprising a distributed computing system comprising at least three computers wherein at least one of them is a classical computer, said method comprising:
- (a) decomposing at least one conformation within an ensemble of conformations of said chemical system into a plurality of molecular fragments;
- (b) determining, using said hybrid computing unit, quantum mechanical energies or electronic structures of at least a subset of said plurality of molecular fragments;
- (c) combining said quantum mechanical energies or electronic structures determined in (b);
- and
- (d) electronically outputting a report indicative of said quantum mechanical energies or electronic structures combined in (c).
A system for performing a quantum mechanical energy or electronic structure calculation for a chemical system, the system comprising a hybrid computing unit operatively coupled to a memory, said memory comprising instructions for performing a quantum mechanical energy or electronic structure calculation for a chemical system, wherein said hybrid computing unit comprises a distributed computing system comprising at least three computers wherein at least one of them is a classical computer, wherein said hybrid computing unit is configured to at least:
- (a) decompose at least one conformation within an ensemble of conformations of said chemical system into a plurality of molecular fragments;
- (b) determine quantum mechanical energies or electronic structures of at least a subset of said plurality of molecular fragments;
- (c) combine said quantum mechanical energies or electronic structures determined in (b);
- and
- (d) electronically output a report indicative of said quantum mechanical energies or electronic structures combined in (c).
Dependencies are inferred from the claim text.