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pfloos committed Nov 9, 2023
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"headline": "Presentations",
"description" : "SUBMITTED ABSTRACTS Arjan Berger (LCPQ, Toulouse) The one-point model: solving equations in pointland\nIn the one-point model we consider a zero-dimensional space. The advantage of this model is that the many-body equations simplify enormously and can be solved analytically. In particular, the one-body Greenʼs function is a solution of a set of functional integro-differential equations, which relate the one-particle Greenʼs function to its functional derivative with respect to an external potential [1].",
"inLanguage" : "en",
"wordCount": 4076 ,
"wordCount": 3958 ,
"datePublished" : "0001-01-01T00:00:00",
"dateModified" : "0001-01-01T00:00:00",
"image" : "https:\/\/lcpq.github.io\/MSQM\/img\/sphericalcow.png",
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numerical methods to compute them, starting from the example of the 1D
chain.</p>
<h3 id="peter-gill-usyd-sydney">Peter Gill (USyd, Sydney)</h3>
<p><strong>How delocalised are the polyacenes?</strong></p>
<p>The polyacenes or $n$-acenes consist of $n$ linearly fused benzene rings, and include benzene itself, naphthalene, anthracene, tetracene, etc. Their $\sigma$ electrons are well localised into C-C and C-H bonds and their $\pi$ electrons are delocalised over the entire molecule. At least, that is what many of us teach our undergraduate students. But is it true? In this lecture, I will report calculations in which the $\pi$ electrons are artificially confined into localised orbitals and I will use the resulting energy increase — the localisation energy — as a measure of the degree to which the $\pi$ electrons want to be delocalised. The results suggest that we may need to update our undergraduate lectures…</p>
<p><strong>TBA</strong></p>
<h3 id="eric-cancès-cermics-paris">Eric Cancès (CERMICS, Paris)</h3>
<p><strong>Model systems for discretization error analysis</strong></p>
<p>In the first part of my talk, I will present a detailed analysis of the famous error cancellation phenomenon in electronic structure calculation on the example of a 1D Hamiltonian with Dirac-delta potentials and periodic boundary conditions [1]. In the second part of my talk, I will illustrate the importance of continuous spectrum (scattering states) in quantum chemistry by numerical calculations based on the explicit knowledge of the bound states of the hydrogen atom [2].</p>
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