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KLD: a program to elucidate the localization of the Fermi and Coulomb holes in molecular systems.
Bedoya, Valeria; Rodríguez, Vladimir; Rincón, Luis; Zambrano, Cesar; Seijas, Luis; Torres, F Javier.
Afiliación
  • Bedoya V; Departamento de Ingeniería Química, Grupo de Química Computacional y Teórica (QCT-USFQ), Universidad San Francisco de Quito (USFQ), Diego de Robles S/N y Vía Interoceánica, Quito, 170901, Ecuador.
  • Rodríguez V; Departamento de Ingeniería Química, Grupo de Química Computacional y Teórica (QCT-USFQ), Universidad San Francisco de Quito (USFQ), Diego de Robles S/N y Vía Interoceánica, Quito, 170901, Ecuador.
  • Rincón L; Departamento de Matemática, Universidad San Francisco de Quito (USFQ), Diego de Robles S/N y Vía Interoceánica, Quito, 170901, Ecuador.
  • Zambrano C; Departamento de Ingeniería Química, Grupo de Química Computacional y Teórica (QCT-USFQ), Universidad San Francisco de Quito (USFQ), Diego de Robles S/N y Vía Interoceánica, Quito, 170901, Ecuador.
  • Seijas L; Departamento de Ingeniería Química, Grupo de Química Computacional y Teórica (QCT-USFQ), Universidad San Francisco de Quito (USFQ), Diego de Robles S/N y Vía Interoceánica, Quito, 170901, Ecuador.
  • Torres FJ; Escuela de Ingeniería, Ciencia y Tecnología, Universidad del Rosario, 11171, Bogotá, Colombia.
J Mol Model ; 30(8): 289, 2024 Jul 29.
Article en En | MEDLINE | ID: mdl-39073478
ABSTRACT
CONTEXT The electron localization is a concept that allows scientists to better understand the physical and chemical properties of electronic systems. It is associated with the propensity of electron pairs with opposite spins to accumulate as well as with their response to external perturbations. This paper contains a detailed description of the design and implementation of the program KLD, which was primarily developed in our research group to elucidate electron localization in molecular systems by evaluating the information content of electron-pair density functions. KLD employs two information-based functions as a real space measure of the Fermi and Coulomb holes for same-spin electrons and shows a better resolution as compared to other methods (i.e., ELF). Information about the acceleration of the code is also included in the present work, being noticeable the reduction of wall-time calculation and the error calculation between versions.

METHODS:

KLD was designed to be easy to use, extend, and maintain; thus, many principles of modern software development, extensive testing, and package management were adopted. The latest version of the KLD program was created utilizing the Compute Unified Device Architecture (CUDA) version, which allows it to use the computational capacity of NVIDIA Graphics Processing Units (GPUs) for processing purposes. The electron-pair conditional density was calculated from the canonical molecular orbitals obtained at the HF/6-31G(2df,p) level, or alternatively the natural orbitals in the case of explicit correlated wavefunctions computed at the MP2/6-31G(2df,p)//HF/6-31G(2df,p) level.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Mol Model Asunto de la revista: BIOLOGIA MOLECULAR Año: 2024 Tipo del documento: Article País de afiliación: Ecuador Pais de publicación: Alemania
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Mol Model Asunto de la revista: BIOLOGIA MOLECULAR Año: 2024 Tipo del documento: Article País de afiliación: Ecuador Pais de publicación: Alemania