Electron localisation function in current-density-functional theory. . ???aop.label???. doi: 10.1080/00268976.2015.1133859doi:10.1080/00268976.2015.1133859Furness, James W.Ekstr?m, UlfHelgaker, TrygveTeale, Andrew M.Taylor & Francis GroupMolecular Physics
摘要: Electron localisation function in current-density-functional theory. . ???aop.label???. doi: 10.1080/00268976.2015.1133859关键词: Chemical bonding electron localisation function density-functional theory current-density-functional theory molecular magnetic properties ...
The self-regulatory function of arbitration also gave the proponents of delocalisation theory areason to stay. As the mutually agreed procedural rules of the arbitration (for ad hoc arbitrations) or the procedural rules administered by the arbitral institution (for institutional arbitration) would be ...
This theory is strongly related with optimisation. In fact the former seeks to optimise an integral related with some physical magnitude over some space to an extremum by varying a function of the coordinates. On the other hand, reaction paths and potential energy surfaces, in particular their ...
This substitution is the analog of the Chern root evaluation of equivariant K-theory classes for GIT quotients at torus fixed points. We find that: ZDCα.B.(q, t, s = sα, x, ξ) = ZDα (q, t, x, ξ) = eϕα Zα1-loopZαvortex(x, ξ, q, t), (1.4) where ZDα is...
An interesting feature of these generalisations is the influence of the geometry of and the regularity of its boundary.doi:10.1007/s40315-013-0010-6Oscar DevysLaboratoire Paul PainleveSpringer-VerlagComputational Methods & Function Theory
We use essential cookies to make sure the site can function. We also use optional cookies for advertising, personalisation of content, usage analysis, and social media. By accepting optional cookies, you consent to the processing of your personal data - including transfers to third parties. Some...
Human perception and action are increasingly understood in terms of Bayesian Decision Theory (BDT16–18; ). There is evidence that the nervous system reduces the overall uncertainty of estimates by combining multiple sensory estimates both with each other and also with prior knowledge18–20. The ...
Standard Density Functional Theory (DFT) calculations do support the metallic surface picture, reporting a band attributable to the experimentally observed S1 photoemis- sion peak crossing the Fermi level15,25, and while calculations taking account of strong correlation effects26,27 paint a ...
For finite but small quark masses, an accumulation of eigenmodes near the origin is still expected at low temperatures, leading to light pions and all the other phenomenological consequences for QCD due to its being close to a theory with spontaneously broken symmetry. At high temperatures, ...