Long-range parameter optimization for a better description of potential energy surfaces using Density Functional Theory

The advance of computing and the development of modern quantum chemistry models such as Density Functional Theory (DFT) have allowed scientists to perform fast in silico studies with accurate results. It also allowed for the achievement of empirically unattainable quantities such as Potential Energy...

Full description

Saved in:
Bibliographic Details
Published in:Journal of molecular modeling 2022-05, Vol.28 (5), p.121-121, Article 121
Main Authors: Bispo, Matheus de Oliveira, Filho, Demétrio Antônio da Silva
Format: Article
Language:English
Subjects:
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Computing time
Density functional theory
Hydrogen peroxide
Molecular Medicine
Optimization
Original Paper
Parameters
Perturbation theory
Potential energy
Production methods
Quantum chemistry
Theoretical and Computational Chemistry
XXI-Brazilian Symposium of Theoretical Chemistry (SBQT2021)
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The advance of computing and the development of modern quantum chemistry models such as Density Functional Theory (DFT) have allowed scientists to perform fast in silico studies with accurate results. It also allowed for the achievement of empirically unattainable quantities such as Potential Energy Surfaces (PES), a fundamental construct in various applications, such as the study of weakly bound systems. One of DFT’s current weaknesses is a reliable description of PESs, due to a lack of suitable exchange-correlation functionals. In general, other post-Hartree-Fock methods are employed, such as n th-order Møller-Plesset’s Perturbation Theory (MPn) or Coupled Cluster Theory (CCSD(T)) with large basis sets. Despite producing good results, these methods demand much computational power when applied to large systems. This work presents a novel approach of PES description of the H 2 O 2 –Kr system using DFT by optimizing a long-range parameter present in some DFT functionals, obtaining results similar to those of the MPn methods with somewhat less computational time necessary. Graphical Abstract By optimizing the omega value of certain functionals, DFT can describe PESs with accuracy comparable to MP4 methods
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-022-05083-1