Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals

2011 ◽  
Vol 7 (12) ◽  
pp. 3944-3951 ◽  
Author(s):  
Noa Marom ◽  
Alexandre Tkatchenko ◽  
Mariana Rossi ◽  
Vivekanand V. Gobre ◽  
Oded Hod ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functionals ◽  
Dispersion Interactions ◽  
Functional Theory

Effect of dispersion on surface interactions of cobalt(ii) octaethylporphyrin monolayer on Au(111) and HOPG(0001) substrates: a comparative first principles study

2014 ◽  
Vol 16 (27) ◽  
pp. 14096-14107 ◽  
Author(s):  
Bhaskar Chilukuri ◽  
Ursula Mazur ◽  
K. W. Hipps
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Surface Interactions ◽  
Dispersion Interactions ◽  
Functional Theory ◽  
First Principles Study ◽  
Conductive Surfaces

Implication of dispersion interactions on geometric, adsorption and electronic properties of porphyrin monolayer on conductive surfaces using density functional theory.

ChemInform Abstract: Dispersion Interactions in Density-Functional Theory

ChemInform ◽  
2010 ◽  
Vol 41 (14) ◽  
Author(s):  
Erin R. Johnson ◽  
Iain D. Mackie ◽  
Gino A. Di Labio
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dispersion Interactions ◽  
Functional Theory

scholarly journals A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

2017 ◽  
Vol 19 (48) ◽  
pp. 32184-32215 ◽  
Author(s):  
Lars Goerigk ◽  
Andreas Hansen ◽  
Christoph Bauer ◽  
Stephan Ehrlich ◽  
Asim Najibi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Main Group ◽  
Density Functionals ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Benchmark Database ◽  
Electronic Structure Methods

We present the updated and extended GMTKN55 benchmark database for more accurate and extensive energetic evaluation of density functionals and other electronic structure methods with detailed guidelines for method users.

scholarly journals Macroscopic quantum electrodynamics and density functional theory approaches to dispersion interactions between fullerenes

2020 ◽  
Vol 22 (40) ◽  
pp. 23295-23306
Author(s):  
Saunak Das ◽  
Johannes Fiedler ◽  
Oliver Stauffert ◽  
Michael Walter ◽  
Stefan Yoshi Buhmann ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited States ◽  
Quantum Electrodynamics ◽  
Density Functional ◽  
Dispersion Interactions ◽  
Functional Theory ◽  
Electronically Excited States ◽  
Macroscopic Quantum ◽  
Td Dft ◽  
Electronically Excited

Van der Waals potentials determine supramolecular structures of molecules in ground and long-lived electronically excited states. We investigate how macroscopic quantum electrodynamics can be used to efficiently describe such potentials based on (TD)DFT-derived polarizabilities.

scholarly journals Including dispersion interactions in the ONETEP program for linear-scaling density functional theory calculations

2008 ◽  
Vol 465 (2103) ◽  
pp. 669-683 ◽  
Author(s):  
Quintin Hill ◽  
Chris-Kriton Skylaris
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Cost ◽  
Density Functional Theory Calculations ◽  
Binding Energies ◽  
Molecular Structures ◽  
Dispersion Interactions ◽  
Biomolecular Systems ◽  
Functional Theory ◽  
High Level

While density functional theory (DFT) allows accurate quantum mechanical simulations from first principles in molecules and solids, commonly used exchange-correlation density functionals provide a very incomplete description of dispersion interactions. One way to include such interactions is to augment the DFT energy expression by damped London energy expressions. Several variants of this have been developed for this task, which we discuss and compare in this paper. We have implemented these schemes in the ONETEP program, which is capable of DFT calculations with computational cost that increases linearly with the number of atoms. We have optimized all the parameters involved in our implementation of the dispersion correction, with the aim of simulating biomolecular systems. Our tests show that in cases where dispersion interactions are important this approach produces binding energies and molecular structures of a quality comparable with high-level wavefunction-based approaches.

scholarly journals Surface and shape modification of mackinawite (FeS) nanocrystals by cysteine adsorption: a first-principles DFT-D2 study

2016 ◽  
Vol 18 (47) ◽  
pp. 32007-32020 ◽  
Author(s):  
N. Y. Dzade ◽  
A. Roldan ◽  
N. H. de Leeuw
Keyword(s):  
Density Functional Theory ◽  
Amino Acid ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dispersion Interactions ◽  
Shape Modification ◽  
Functional Theory ◽  
Shape Modulation

The surface and shape modulation of mackinawite (FeS) nanoparticles by amino acid cysteine adsorption is investigated using a first-principles density functional theory calculations, corrected for dispersion-interactions (DFT-D2).

Dispersion interactions in density-functional theory

2009 ◽  
Vol 22 (12) ◽  
pp. 1127-1135 ◽  
Author(s):  
Erin R. Johnson ◽  
Iain D. Mackie ◽  
Gino A. DiLabio
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dispersion Interactions ◽  
Functional Theory
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