45 citations · 61 across the 7 of their papers we have counts for
7 papers
ZZPolyCalc: An open-source code with fragment caching for determination of Zhang-Zhang polynomials of carbon nanostructures
Rafał Podeszwa, Henryk A. Witek, Chien-Pin Chou
Determination of topological invariants of graphene flakes, nanotubes, and fullerenes constitutes a challenging task due to its time-intensive nature and exponential scaling. The i…
Ab initio potential energy surfaces for NH-NH with analytical long range
Liesbeth M. C. Janssen, Gerrit C. Groenenboom, Ad van der Avoird +2
We present four-dimensional ab initio potential energy surfaces for the three spin states of the NH-NH complex. The potentials are partially based on the work of Dhont et al. [J. C…
Accurate interaction energies from perturbation theory based on Kohn-Sham model
Rafał Podeszwa, Krzysztof Szalewicz
The density-functional based symmetry-adapted perturbation theory [SAPT(DFT)] has been applied to the argon, krypton, and benzene dimers. It is shown that--at a small fraction of c…
Second-order electronic correlation effects in a one-dimensional metal
Rafał Podeszwa, Leszek Z. Stolarczyk
The Pariser-Parr-Pople (PPP) model of a single-band one-dimensional (1D) metal is studied at the Hartree-Fock level, and by using the second-order perturbation theory of the electr…
Multiple solutions of coupled-cluster equations for PPP model of [10]annulene
R. Podeszwa, L. Z. Stolarczyk
Multiple (real) solutions of the CC equations (corresponding to the CCD, ACP and ACPQ methods) are studied for the PPP model of [10]annulene, C_{10}H_{10}. The long-range electrost…
Electronic correlation in cyclic polyenes. Behavior of approximate coupled-pair theories for large rings
R. Podeszwa
We investigate the cyclic polyenes (annulenes) C_{M}H_{M}, described by the Pariser--Parr--Pople (PPP) model, by means of the approximate coupled-pair theories (ACP, ACPQ). For the…