Guillermo Arroyo Ramírez - Academia.edu (original) (raw)
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Università degli Studi di Milano - State University of Milan (Italy)
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Papers by Guillermo Arroyo Ramírez
Theoretical Chemistry Accounts, 2013
Theoretical Chemistry Accounts, 2013
ABSTRACT In range-separated functionals using basis sets of exponential functions, the Yukawa pot... more ABSTRACT In range-separated functionals using basis sets of exponential functions, the Yukawa potential appears as the natural choice for the attenuated electron–electron repulsion. The development of these methods requires one- and two-center integrals involving two exponential functions and the Yukawa potential. In this work, general expressions are derived for these integrals, and stable algorithms for their efficient calculation, covering a wide range of screening parameters, are developed and tested.
International Journal of Quantum Chemistry, 2013
In atomic systems, electron density has a simple finite expansion in spherical harmonics times ra... more In atomic systems, electron density has a simple finite expansion in spherical harmonics times radial factors. The difficulties in the calculation of some radial factors are illustrated in the low-lying states of the carbon atom.
International Journal of Quantum Chemistry, 2009
... Correspondence: Rafael López, Departamento de Química Física Aplicada, Facultad de Ciencias C... more ... Correspondence: Rafael López, Departamento de Química Física Aplicada, Facultad de Ciencias C-XIV, Universidad Autónoma de Madrid, Madrid, Spain. Publication History. ... For this potential,Slater proposed 1 to take an average of the orbital exchange potential. ...
Theoretical Chemistry Accounts, 2013
Theoretical Chemistry Accounts, 2013
ABSTRACT In range-separated functionals using basis sets of exponential functions, the Yukawa pot... more ABSTRACT In range-separated functionals using basis sets of exponential functions, the Yukawa potential appears as the natural choice for the attenuated electron–electron repulsion. The development of these methods requires one- and two-center integrals involving two exponential functions and the Yukawa potential. In this work, general expressions are derived for these integrals, and stable algorithms for their efficient calculation, covering a wide range of screening parameters, are developed and tested.
International Journal of Quantum Chemistry, 2013
In atomic systems, electron density has a simple finite expansion in spherical harmonics times ra... more In atomic systems, electron density has a simple finite expansion in spherical harmonics times radial factors. The difficulties in the calculation of some radial factors are illustrated in the low-lying states of the carbon atom.
International Journal of Quantum Chemistry, 2009
... Correspondence: Rafael López, Departamento de Química Física Aplicada, Facultad de Ciencias C... more ... Correspondence: Rafael López, Departamento de Química Física Aplicada, Facultad de Ciencias C-XIV, Universidad Autónoma de Madrid, Madrid, Spain. Publication History. ... For this potential,Slater proposed 1 to take an average of the orbital exchange potential. ...