ChemInform Abstract: Dispersion Interactions in Density-Functional Theory

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

Download Full-text

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

Physical Chemistry Chemical Physics ◽

10.1039/d0cp02863k ◽

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.

Download Full-text

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

Journal of Chemical Theory and Computation ◽

10.1021/ct2005616 ◽

2011 ◽

Vol 7 (12) ◽

pp. 3944-3951 ◽

Cited By ~ 205

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

Download Full-text

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

Proceedings of The Royal Society A Mathematical Physical and Engineering Sciences ◽

10.1098/rspa.2008.0398 ◽

2008 ◽

Vol 465 (2103) ◽

pp. 669-683 ◽

Cited By ~ 33

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.

Download Full-text

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

Physical Chemistry Chemical Physics ◽

10.1039/c6cp05913a ◽

2016 ◽

Vol 18 (47) ◽

pp. 32007-32020 ◽

Cited By ~ 20

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).

Download Full-text