Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions
A class of polynomial scaling methods that approximate Doubly Occupied Configuration Interaction (DOCI) wave functions and improve the description of dynamic correlation is introduced. The accuracy of the resulting wave functions is analysed by comparing energies and studying the overlap between the...
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v143_n10_p_VanRaemdonck http://hdl.handle.net/20.500.12110/paper_00219606_v143_n10_p_VanRaemdonck |
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paper:paper_00219606_v143_n10_p_VanRaemdonck2025-07-30T17:26:44Z Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions Massaccesi, Gustavo Ernesto Algorithms Optimization Quantum chemistry Simulated annealing Computationally efficient Configuration interactions Dynamic correlation Energy-based algorithms Full configuration interaction Scaling method Simulated annealing method Single particle Wave functions A class of polynomial scaling methods that approximate Doubly Occupied Configuration Interaction (DOCI) wave functions and improve the description of dynamic correlation is introduced. The accuracy of the resulting wave functions is analysed by comparing energies and studying the overlap between the newly developed methods and full configuration interaction wave functions, showing that a low energy does not necessarily entail a good approximation of the exact wave function. Due to the dependence of DOCI wave functions on the single-particle basis chosen, several orbital optimisation algorithms are introduced. An energy-based algorithm using the simulated annealing method is used as a benchmark. As a computationally more affordable alternative, a seniority number minimising algorithm is developed and compared to the energy based one revealing that the seniority minimising orbital set performs well. Given a well-chosen orbital basis, it is shown that the newly developed DOCI based wave functions are especially suitable for the computationally efficient description of static correlation and to lesser extent dynamic correlation. © 2015 AIP Publishing LLC. Fil:Massaccesi, G.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2015 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v143_n10_p_VanRaemdonck http://hdl.handle.net/20.500.12110/paper_00219606_v143_n10_p_VanRaemdonck |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Algorithms Optimization Quantum chemistry Simulated annealing Computationally efficient Configuration interactions Dynamic correlation Energy-based algorithms Full configuration interaction Scaling method Simulated annealing method Single particle Wave functions |
| spellingShingle |
Algorithms Optimization Quantum chemistry Simulated annealing Computationally efficient Configuration interactions Dynamic correlation Energy-based algorithms Full configuration interaction Scaling method Simulated annealing method Single particle Wave functions Massaccesi, Gustavo Ernesto Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions |
| topic_facet |
Algorithms Optimization Quantum chemistry Simulated annealing Computationally efficient Configuration interactions Dynamic correlation Energy-based algorithms Full configuration interaction Scaling method Simulated annealing method Single particle Wave functions |
| description |
A class of polynomial scaling methods that approximate Doubly Occupied Configuration Interaction (DOCI) wave functions and improve the description of dynamic correlation is introduced. The accuracy of the resulting wave functions is analysed by comparing energies and studying the overlap between the newly developed methods and full configuration interaction wave functions, showing that a low energy does not necessarily entail a good approximation of the exact wave function. Due to the dependence of DOCI wave functions on the single-particle basis chosen, several orbital optimisation algorithms are introduced. An energy-based algorithm using the simulated annealing method is used as a benchmark. As a computationally more affordable alternative, a seniority number minimising algorithm is developed and compared to the energy based one revealing that the seniority minimising orbital set performs well. Given a well-chosen orbital basis, it is shown that the newly developed DOCI based wave functions are especially suitable for the computationally efficient description of static correlation and to lesser extent dynamic correlation. © 2015 AIP Publishing LLC. |
| author |
Massaccesi, Gustavo Ernesto |
| author_facet |
Massaccesi, Gustavo Ernesto |
| author_sort |
Massaccesi, Gustavo Ernesto |
| title |
Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions |
| title_short |
Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions |
| title_full |
Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions |
| title_fullStr |
Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions |
| title_full_unstemmed |
Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions |
| title_sort |
polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions |
| publishDate |
2015 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v143_n10_p_VanRaemdonck http://hdl.handle.net/20.500.12110/paper_00219606_v143_n10_p_VanRaemdonck |
| work_keys_str_mv |
AT massaccesigustavoernesto polynomialscalingapproximationsanddynamiccorrelationcorrectionstodoublyoccupiedconfigurationinteractionwavefunctions |
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1840323130694828032 |