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4 papers · 2 filters
Salient Signature of van der Waals Interactions
Mireia Via-Nadal, Mauricio Rodríguez-Mayorga, Eduard Matito
van der Waals interactions govern the physics of a plethora of molecular structures. It is well known that the leading term in the distance-based London expansion of the van der Wa…
Comment on "Generalization of the Kohn-Sham system that can represent arbitrary one-electron density matrices"
Mario Piris, Katarzyna Pernal
Hubertus J. J. van Dam [Phys. Rev. A 93, 052512, 2016] claims that the one-particle reduced density matrix (1RDM) of an interacting system can be represented by means of a single-d…
Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature
Yair Litman, Davide Donadio, Michele Ceriotti +1
Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects…
Global Method for Electron Correlation
Mario Piris
The current work presents a new single-reference method for capturing at the same time the static and dynamic electron correlation. The starting-point is a determinant wavefunction…