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Electrodynamic Response and Stability of Molecular Crystals
Bohdan Schatschneider, Jian-Jie Liang, Anthony M. Reilly +3
We show that electrodynamic dipolar interactions, responsible for long-range fluctuations in matter, play a significant role in the stability of molecular crystals. Density functio…
Interatomic Methods for the Dispersion Energy Derived from the Adiabatic Connection Fluctuation-Dissipation Theorem
Alexandre Tkatchenko, Alberto Ambrosetti, Robert A. DiStasio
Interatomic pairwise methods are currently among the most popular and accurate ways to include dispersion energy in density functional theory (DFT) calculations. However, when appl…
Many-Body Dispersion Interactions in Molecular Crystal Polymorphism
Noa Marom, Robert A. DiStasio, Viktor Atalla +4
Polymorphs in molecular crystals are often very close in energy, yet they may possess markedly different physical and chemical properties. The understanding and prediction of polym…
Benzene Adsorbed on Metals: Concerted Effect of Covalency and van der Waals Bonding
Wei Liu, Javier Carrasco, Biswajit Santra +3
The adsorption of aromatic molecules on metal surfaces plays a key role in condensed matter physics and functional materials. Depending on the strength of the interaction between t…
Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2, and \textit{GW} with numeric atom-centered orbital basis functions
Xinguo Ren, Patrick Rinke, Volker Blum +5
Efficient implementations of electronic structure methods are essential for first-principles modeling of molecules and solids. We here present a particularly efficient common frame…