Equation generator for equation-of-motion coupled cluster assisted by computer algebra system
We present an equation generator algorithm that utilizes second-quantized operators in normal order with respect to a correlated or non-correlated reference and the corresponding Wick theorem. The algorithm proposed here, written with Mathematica, enables the generation of non-redundant strings of s...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2023-08-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0163846 |
| _version_ | 1797689666840821760 |
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| author | Raúl Quintero-Monsebaiz Pierre-François Loos |
| author_facet | Raúl Quintero-Monsebaiz Pierre-François Loos |
| author_sort | Raúl Quintero-Monsebaiz |
| collection | DOAJ |
| description | We present an equation generator algorithm that utilizes second-quantized operators in normal order with respect to a correlated or non-correlated reference and the corresponding Wick theorem. The algorithm proposed here, written with Mathematica, enables the generation of non-redundant strings of second-quantized operators that, after classification, are directly assigned to many-body term quantities used to construct the many-body Hamiltonian. We demonstrate the capabilities of the algorithm by computing the coupled-cluster amplitude equations and various blocks of the equation-of-motion many-body Hamiltonian. A comprehensive description of this four-step algorithm is provided alongside concrete examples. |
| first_indexed | 2024-03-12T01:48:42Z |
| format | Article |
| id | doaj.art-cb123d93e9cb49c8ac30345e90758fb2 |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-03-12T01:48:42Z |
| publishDate | 2023-08-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-cb123d93e9cb49c8ac30345e90758fb22023-09-08T16:03:29ZengAIP Publishing LLCAIP Advances2158-32262023-08-01138085035085035-1310.1063/5.0163846Equation generator for equation-of-motion coupled cluster assisted by computer algebra systemRaúl Quintero-MonsebaizPierre-François LoosWe present an equation generator algorithm that utilizes second-quantized operators in normal order with respect to a correlated or non-correlated reference and the corresponding Wick theorem. The algorithm proposed here, written with Mathematica, enables the generation of non-redundant strings of second-quantized operators that, after classification, are directly assigned to many-body term quantities used to construct the many-body Hamiltonian. We demonstrate the capabilities of the algorithm by computing the coupled-cluster amplitude equations and various blocks of the equation-of-motion many-body Hamiltonian. A comprehensive description of this four-step algorithm is provided alongside concrete examples.http://dx.doi.org/10.1063/5.0163846 |
| spellingShingle | Raúl Quintero-Monsebaiz Pierre-François Loos Equation generator for equation-of-motion coupled cluster assisted by computer algebra system AIP Advances |
| title | Equation generator for equation-of-motion coupled cluster assisted by computer algebra system |
| title_full | Equation generator for equation-of-motion coupled cluster assisted by computer algebra system |
| title_fullStr | Equation generator for equation-of-motion coupled cluster assisted by computer algebra system |
| title_full_unstemmed | Equation generator for equation-of-motion coupled cluster assisted by computer algebra system |
| title_short | Equation generator for equation-of-motion coupled cluster assisted by computer algebra system |
| title_sort | equation generator for equation of motion coupled cluster assisted by computer algebra system |
| url | http://dx.doi.org/10.1063/5.0163846 |
| work_keys_str_mv | AT raulquinteromonsebaiz equationgeneratorforequationofmotioncoupledclusterassistedbycomputeralgebrasystem AT pierrefrancoisloos equationgeneratorforequationofmotioncoupledclusterassistedbycomputeralgebrasystem |