Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: A new efficient method to study intermolecular interaction energies

2005 ◽  
Vol 122 (1) ◽  
pp. 014103 ◽  
Author(s):  
A. Heßelmann ◽  
G. Jansen ◽  
M. Schütz
Keyword(s):  
Density Functional Theory ◽  
Perturbation Theory ◽  
Intermolecular Interaction ◽  
Efficient Method ◽  
Density Functional ◽  
Interaction Energies ◽  
Functional Theory ◽  
Density Fitting ◽  
Intermolecular Perturbation Theory

On the Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory

2019 ◽  
Author(s):  
Brandon B. Bizzarro ◽  
Colin K. Egan ◽  
Francesco Paesani
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Molecular Orbital ◽  
Density Functional ◽  
Decomposition Analysis ◽  
Orbital Energy ◽  
Energy Decomposition Analysis ◽  
Interaction Energies ◽  
Many Body ◽  
Functional Theory

<div> <div> <div> <p>Interaction energies of halide-water dimers, X<sup>-</sup>(H<sub>2</sub>O), and trimers, X<sup>-</sup>(H<sub>2</sub>O)<sub>2</sub>, with X = F, Cl, Br, and I, are investigated using various many-body models and exchange-correlation functionals selected across the hierarchy of density functional theory (DFT) approximations. Analysis of the results obtained with the many-body models demonstrates the need to capture important short-range interactions in the regime of large inter-molecular orbital overlap, such as charge transfer and charge penetration. Failure to reproduce these effects can lead to large deviations relative to reference data calculated at the coupled cluster level of theory. Decompositions of interaction energies carried out with the absolutely localized molecular orbital energy decomposition analysis (ALMO-EDA) method demonstrate that permanent and inductive electrostatic energies are accurately reproduced by all classes of XC functionals (from generalized gradient corrected (GGA) to hybrid and range-separated functionals), while significant variance is found for charge transfer energies predicted by different XC functionals. Since GGA and hybrid XC functionals predict the most and least attractive charge transfer energies, respectively, the large variance is likely due to the delocalization error. In this scenario, the hybrid XC functionals are then expected to provide the most accurate charge transfer energies. The sum of Pauli repulsion and dispersion energies are the most varied among the XC functionals, but it is found that a correspondence between the interaction energy and the ALMO EDA total frozen energy may be used to determine accurate estimates for these contributions. </p> </div> </div> </div>

scholarly journals Predicting the conductance of strongly correlated molecules: the Kondo effect in perchlorotriphenylmethyl/Au junctions

Nanoscale ◽  
2018 ◽  
Vol 10 (37) ◽  
pp. 17738-17750 ◽  
Author(s):  
W. H. Appelt ◽  
A. Droghetti ◽  
L. Chioncel ◽  
M. M. Radonjić ◽  
E. Muñoz ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Perturbation Theory ◽  
First Principles ◽  
Density Functional ◽  
Kondo Effect ◽  
Strongly Correlated ◽  
Functional Theory ◽  
Molecular Conductance ◽  
Non Equilibrium

We predict the non-equilibrium molecular conductance in the Kondo regime from first principles by combining density functional theory with the renormalized super-perturbation theory.

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