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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Detalles Bibliográficos
Autores principales: Van Raemdonck, M., Alcoba, D.R., Poelmans, W., De Baerdemacker, S., Torre, A., Lain, L., Massaccesi, G.E., Van Neck, D., Bultinck, P.
Formato: JOUR
Materias:
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
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v143_n10_p_VanRaemdonck
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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