Storage medium, quantum chemical computing method, and quantum chemical computing device
AssigneeFujitsu Limited
InventorNorihiko Takahashi
Life of this patent
Estimating the term…
Abstract
A non-transitory computer-readable storage medium storing a quantum chemical computing program that causes at least one computer to execute a process, the process includes generating a plurality of molecular orbital pairs that indicates a plurality of patterns of combination of two molecular orbitals, based on a plurality of molecular orbitals for a molecule subject to quantum chemical computations; computing, for each of the plurality of molecular orbital pairs, an overlap integral value between included molecular orbitals; and determining first molecular orbitals to be included in an active space orbital group in the quantum chemical computations, based on the overlap integral value of each of the plurality of molecular orbital pairs.
Claims10
A non-transitory computer-readable storage medium storing a quantum chemical computing program that causes at least one computer to execute a process, the process comprising:
- generating a plurality of molecular orbital pairs that indicates a plurality
- of patterns of combination of two molecular orbitals, based on a plurality of molecular orbitals for a molecule subject to quantum chemical computations;
- computing, for each of the plurality of molecular orbital pairs, an overlap integral value between included molecular orbitals;
- ranking the plurality of molecular orbital pairs in descending order of their computed overlap integral values;
- iteratively constructing an active space orbital group to comprise a predetermined number of first molecular orbitals by repeatedly selecting a molecular orbital pair from the ranked molecular orbital pairs, in order, starting from a pair having a largest overlap integral value and including, in the active space orbital group, any molecular orbital from the selected molecular orbital pair that is not already present in the active space orbital group;
- and
- terminating the iterative constructing upon the active space orbital group comprising the predetermined number of the first molecular orbitals.
A quantum chemical computing method for a computer to execute a process comprising:
- generating a plurality of molecular orbital pairs that indicates a plurality of patterns of combination of two molecular orbitals, based on a plurality of molecular orbitals for a molecule subject to quantum chemical computations;
- computing, for each of the plurality of molecular orbital pairs, an overlap integral value between included molecular orbitals;
- ranking the plurality of molecular orbital pairs in descending order of their computed overlap integral values;
- iteratively constructing an active space orbital group to comprise a predetermined number of first molecular orbitals by repeatedly selecting a molecular orbital pair from the ranked molecular orbital pairs, in order, starting from a pair having a largest overlap integral value and including, in the active space orbital group, any molecular orbital from the selected molecular orbital pair that is not already present in the active space orbital group;
- and
- terminating the iterative constructing upon the active space orbital group comprising the predetermined number of the first molecular orbitals.
A quantum chemical computing device comprising:
- one or more memories;
- and
- one or more processors coupled to the one or more memories and the one or more processors configured to:
- generate a plurality of molecular orbital pairs that indicates a plurality of patterns of combination of two molecular orbitals, based on a plurality of molecular orbitals for a molecule subject to quantum chemical computations,
- compute, for each of the plurality of molecular orbital pairs, an overlap integral value between included molecular orbitals,
- rank the plurality of molecular orbital pairs in descending order of their computed overlap integral values;
- iteratively construct an active space orbital group to comprise a predetermined number of first molecular orbitals by repeatedly selecting a molecular orbital pair from the ranked molecular orbital pairs, in order, starting from a pair having a largest overlap integral value and including, in the active space orbital group, any molecular orbital from the selected molecular orbital pair that is not already present in the active space orbital group;
- and
- terminate the iterative constructing upon the active space orbital group comprising the predetermined number of the first molecular orbitals.
Dependencies are inferred from the claim text.