Methods and systems for quantum computing enabled molecular AB initio simulations
AssigneeGood Chemistry 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.
Claims17
A method for performing a quantum mechanical energy or electronic structure calculation for a chemical system, said method being implemented by a distributed computing system comprising at least three computers, wherein the at least three computers comprises a central classical computer and multiple electronic structure solvers, each electronic structure solver implementing one or more respective electronic structure solver types, each electronic structure solver type being defined by an algorithmic method, a hardware configuration, or both, the electronic structure solvers comprising quantum computing systems, non-classical computing systems, or hybrid computing units, said method comprising:
- (a) decomposing, at the central classical computer, at least one conformation within an ensemble of conformations of said chemical system into a plurality of molecular fragments;
- (b) generating, at the central classical computer and for each of one or more of said plurality of molecular fragments, a respective data structure for the molecular fragment, wherein the data structure specifies (i) a specification of the molecular fragment, (ii) an electronic structure solver type and (iii) solver parameters to be passed to an electronic structure solver of the specified type, the solver parameters comprising a hardware backend type and ansatz type to be used by the electronic structure solver of the specified type to determine quantum mechanical energies or electronic structures for the molecular fragment;
- (c) identifying, at the central classical computer and for each of the one or more of said plurality of molecular fragments, an electronic structure solver included in the distributed computing system dedicated to the type specified in the data structure for the molecular fragment:
- (d) dispatching the one or more of said plurality of molecular fragments and respective data structures from the central classical computer to the electronic structure solvers included in the distributed computing system of the types specified in the respective data structures;
- (e) determining, by the electronic structure solvers included in the distributed system of the types specified in the respective data structures, using the hardware backend types specified in the respective data structures and according to the solver parameters in the respective data structures, quantum mechanical energies or electronic structures of at least a subset of said plurality of molecular fragments;
- (f) combining, at the central classical computer said quantum mechanical energies or electronic structures determined in (e);
- and
- (g) electronically outputting a report indicative of said quantum mechanical energies or electronic structures combined in (f).
A distributed computing system for performing a quantum mechanical energy or electronic structure calculation for a chemical system, the distributed computing system comprising a central classical computer operatively coupled to a memory, said memory comprising instructions for performing a quantum mechanical energy or electronic structure calculation for a chemical system, wherein the distributed computing system further comprises multiple electronic structure solvers, each electronic structure solver implementing one or more respective electronic structure solver types, each electronic structure solver type being defined by an algorithmic method, a hardware configuration, or both, the electronic structure solvers comprising quantum computing systems, non-classical computing systems, or hybrid computing units, wherein said distributed computing system is configured to at least:
- (a) decompose, at the central classical computer, at least one conformation within an ensemble of conformations of said chemical system into a plurality of molecular fragments;
- (b) generate, at the central classical computer and for each of one or more of said plurality of molecular fragments, a respective data structure for the molecular fragment, wherein the data structure specifies (i) a specification of the molecular fragment, (ii) an electronic structure solver type and (iii) solver parameters to be passed to an electronic structure solver of the specified type, the solver parameters comprising a hardware backend type and ansatz type to be used by the electronic structure solver of the specified type to determine quantum mechanical energies or electronic structures for the molecular fragment;
- (c) identify, at the central classical computer and for each of the one or more of said plurality of molecular fragments, an electronic structure solver included in the distributed computing system of the type specified in the data structure for the molecular fragment;
- (d) dispatch the one or more of said plurality of molecular fragments and respective data structures to electronic structure solvers included in the distributed computing system of the types specified in the respective data structures;
- (e) determine, by the electronic structure solvers included in the distributed system of the types specified in the respective data structures, using the hardware backend types specified in the respective data structures and according to the solver parameters in the respective data structures, quantum mechanical energies or electronic structures of at least a subset of said plurality of molecular fragments;
- (f) combine said quantum mechanical energies or electronic structures determined in (e);
- and
- (g) electronically output a report indicative of said quantum mechanical energies or electronic structures combined in (f).
Dependencies are inferred from the claim text.