Zobrazeno 1 - 10
of 143
pro vyhledávání: '"Dobson, John F."'
We consider the dispersion (van der Waals, vdW) interaction among N parallel elongated objects such as DNA/RNA strands or metallic nanotubes, which are polarizable primarily along the long axis. Within a quasi-one-dimensional model, we prove that the
Externí odkaz:
http://arxiv.org/abs/2409.00419
Autor:
Dobson, John F., Ambroselli, Alberto
The dispersion component of the van der Waals (vdW) interaction in low-dimensional metals is known to exhibit anomalous "Type-C non-additivity" [Int. J. Quantum Chem. 114, 1157 (2014)]. This causes dispersion energy behavior, at asymptotically large
Externí odkaz:
http://arxiv.org/abs/2308.11855
General properties of the recently observed screening of the van der Waals (vdW) attraction between a silica substrate and silica tip by insertion of graphene are predicted using basic theory and first-principles calculations. Results are then focuse
Externí odkaz:
http://arxiv.org/abs/1806.07532
A key goal in quantum chemistry methods, whether ab initio or otherwise, is to achieve size consistency. In this manuscript we formulate the related idea of "Casimir-Polder size consistency" that manifests in long-range dispersion energetics. We show
Externí odkaz:
http://arxiv.org/abs/1711.08727
We consider the zero-temperature van der Waals interaction between two molecules, each of which has a zero or near-zero electronic gap between a groundstate and the first excited state, using a toy model molecule ( equilateral H3) as an example. We s
Externí odkaz:
http://arxiv.org/abs/1608.02660
Publikováno v:
Phys. Rev. B 93, 165436 (2016)
We present a readily computable semi-analytic Layer Response Theory (LRT) for analysis of cohesive energetics involving two-dimensional layers such as BN or graphene. The theory approximates the Random Phase Approximation (RPA) correlation energy. It
Externí odkaz:
http://arxiv.org/abs/1512.04161
Binding and interlayer force in the near-contact region of two graphite slabs: experiment and theory
Publikováno v:
JCP 139, 224704 (2013)
Via a novel experiment, Liu \emph{et al.} [Phys. Rev. B, {\bf 85}, 205418 (2012)] estimated the graphite binding energy, specifically the cleavage energy, an important physical property of bulk graphite. We re-examine the data analysis and note that
Externí odkaz:
http://arxiv.org/abs/1311.5899
Undoped graphene (Gr) sheets at low temperatures are known, via Random Phase Approximation (RPA) calculations, to exhibit unusual van der Waals (vdW) forces. Here we show that graphene is the first known system where effects beyond the RPA make quali
Externí odkaz:
http://arxiv.org/abs/1306.4716
We combine high-level theoretical and \emph{ab initio} understanding of graphite to develop a simple, parametrised force-field model of interlayer binding in graphite, including the difficult non-pairwise-additive coupled-fluctuation dispersion inter
Externí odkaz:
http://arxiv.org/abs/1306.1673
Autor:
Toulouse, Julien, Rebolini, Elisa, Gould, Tim, Dobson, John F., Seal, Prasenjit, Angyán, János G.
Publikováno v:
Journal of Chemical Physics 138 (2013) 194106
We assess a variant of linear-response range-separated time-dependent density-functional theory (TDDFT), combining a long-range Hartree-Fock (HF) exchange kernel with a short-range adiabatic exchange-correlation kernel in the local-density approximat
Externí odkaz:
http://arxiv.org/abs/1305.0107