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- National Institute for Subatomic PhysicsNL537 papers
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9 papers · 2 filters
Large coupling-strength expansion of the Møller-Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms
Timothy J. Daas, Juri Grossi, Stefan Vuckovic +5
We study in detail the first three leading terms of the large coupling-strength limit of the adiabatic connection that has as weak-interaction expansion the Møller-Plesset perturba…
Dynamical theory for the battery's electromotive force
Robert Alicki, David Gelbwaser-Klimovsky, Alejandro Jenkins +1
We propose a dynamical theory of how the chemical energy stored in a battery generates the electromotive force (emf). In this picture, the battery's half-cell acts as an engine, cy…
Generalization of intrinsic orbitals to Kramers-paired quaternion spinors, molecular fragments and valence virtual spinors
Bruno Senjean, Souloke Sen, Michal Repisky +2
Localization of molecular orbitals finds its importance in the representation of chemical bonding (and anti-bonding) and in the local correlation treatments beyond mean-field appro…
Combining density based dynamical correlation with a reduced density matrix strong correlation description
Robert van Meer, Oleg Gritsenko, Jeng-Da Chai
A combined density and first-order reduced-density-matrix (1RDM) functional method is proposed for the calculation of potential energy curves (PECs) of molecular multibond dissocia…
Low-order Scaling by Pair Atomic Density Fitting
Arno Förster, Lucas Visscher
We derive a low-scaling algorithm for molecules, using pair atomic density fitting (PADF) and an imaginary time representation of the Green's function and describe its imp…
Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions
Matteo De Santis, Leonardo Belpassi, Christoph R. Jacob +4
Frozen Density Embedding (FDE) represents a versatile embedding scheme to describe the environmental effect on the electron dynamics in molecular systems. The extension of the gene…