Réunion Comics 15/01/2014

Présents : Michele Amato, Salim Berrada, Arnaud Bournel, Philippe Dollfus, Jérôme Larroque, Mai Chung Nguyen, Jérôme Saint Martin, Su Li, Tran Van Truong, Adrien Vincent.

Papers

Salim and Philippe with Plaçais group about Klein transistor nearly accepted (IOP 2D mat).

Monastir paper with Arnaud about optical effects in GeSn quantum wells accepted for JAP: « Wave-function engineering and absorption spectra in Si0.16Ge0.84/Ge0.94Sn0.06/Si0.16Ge0.84 strained on relaxed Si0.10Ge0.90 type I quantum well ». But not very original in comparison of a previous paper on Ge wells. Naima as 1st author.

Conferences

ISCAS of Adrien accepted! In Australia in June.

Next deadlines: tomorrow for E-MRS -> Michele has already submitted, Jérôme L. should write an abstract too. In Lille May 19-24.

Summer school Graphene 2014 -> Truong and Mai Chung (?). Deadline for the conference Graphene (Toulouse) = 1/2 -> Trung, Mai Chung.

IWCE, deadline 28/1. Same day as Comics lunch!

Ulis, February 3 but…

Next Comics meetings

On Monday afternoon. About 1 per month.

A (very) short introduction to Density Functional Theory, by Michele

(pdf here)

-> For atomic structure, thermodyn, chemical, electronic and scattering properties.

Nobel prize for DFT in chemistry. 1998: Walter Kohn and John Pople.

Semi-empirical methods (Hückel, based on Hartree-Fock formalism) -> good for large systems. Can fail if the computed molecule is not close to the database of parametrized molecules.

DFT -> very good scalability.

Many body problem -> Ne electrons, Nn nuclei, Schrödinger equation to solve… With kinetic energies and potential: repulsion between nuclei, between electrons and between electrons and nuclei. How to deal with 1023 particles?

Born-Oppenheimer separation -> nuclei frozen in their equilibrium positions. But wavefunctions remain very complex! And experimentally measurable. While electron density is observable, e.g.by X-rays.

Hohenberg-Kohn theorem I: the relation between the potential and the electron density is invertible. Then, the ground state expectation value of any observable depends only on the electron density.

Hohenberg-Kohn theorem II: the total energy functional has a minimum, the ground state energy E0, in correspondence to the ground state density r0 -> proof of the existence of the universal functional without determining it.

Kohn-Sham scheme -> r0 can be calculated thanks to an artificial system of non-interacting particles. Using one-particle orbitals which are not real wavefunctions. And Kohn-Sham potential = vion(r) + vH(r) + vxc(r) where vH describes the classic electrostatic potential and vxc is the exchange-correlation potential, for taking into account the effect of interactions between particles.

Approximation for vxc -> local description.

Self consistent flow diagram to solve the Kohn-Sham scheme, as a function of the density.

De-freezing the nuclei… Cf. Feynman, Phys Rev 56 (4), 340 (1939) “Forces in molecules” (http://dx.doi.org/10.1103/PhysRev.56.340) -> Hellmann-Feynman theorem for an analytical solution. Wikipedia: proven independently by many authors, including Paul Güttinger (1932), Wolfgang Pauli (1933), Hans Hellmann (1937) and Richard Feynman (1939). This does not correspond to phonon problem!

 

For further development :

RevModPhys.71.1253 
RMP_61_689 
DFT_NATO
g1

COMICS METING 19/05/14

•Welcome :
–Jongyoon M2 Thermoelectrics properties of Ge nanowires by Monte Carlo simulation
–Soon: Duy, Huy viet, Rania (?)
•Papers :
–Truong sent to APL : Large on/off current ratio in hybrid Graphene/BN nanoribbons by transverse electric field-induced control of bandgap
–Trang may be accepted (JAP) : New insights into self-heating in Double-Gate Transistors by solving Boltzmann transport equations
•Conference
–SISPAD : Sebastien jolie papier
–invitation Philippe a ISGD-4, n Seattle, WA on September 21-26, 2014.
–EMRS 2015 à Lille et veut me proposer pour un papier invité / PHILIPPE.
–E-MRS 2014, 19-24 May, Lille, France, V
–Workshop CEFIPRA inde ?
–GDRI Graphene-Nanotubes will be held in Strasbourg, France, from September 21 to September 25, 2014
–12th Annual European Conference on Thermoelectricity (ECT2014) abstracts until 5th May 2014.
•Project and funding
–project nandesign nanoharvesting OK 🙂
–project de FETopen « quantum comput » is under consideration
–LaSIPS : 4ème Appel à Projets Recherch
–Flagship labex…
•COLLAB NTU SINGAPOUR: cintra
•COLLAB :  Martin Claus, from Dresden
•Next Meeting  Monday  at 14h30 :
–Summer schools  Graphene GNT : Truong + Mai Chung
• Presentation By truong (file here(.ppt here) )
Questions ?
H on edge
3D Poisson
F0 < 0 in G/BN 3b
3a Gap(E)  good sampling
4 : Gap€ up and down two gap in two nanowires shift by Field Effect + reduction of band gap by E
Quantum hall effect with edge states ?

Installation du pack Office 2010 sous CentOS 6.3 via PlayOnLinux (Wine)

Le présent tutoriel permet d’installer le pack Office 2010 sur une CentOS 6.3. Il est très fortement inspiré des pages web suivantes :
http://www.slobberbone.net/dotclear/index.php?post/2013/03/26/Installer-Office-2010-sous-Fedora/CentOS
http://www.playonlinux.com/en/issue-1791.html

La très grande partie des fonctionnalités semble opérationnelle. La seule grosse exception a l’air d’être les fonctionnalités web dont l’usage fait quasi-systématiquement planter le logiciel en cours d’utilisation. Si vous avez absolument besoin de ce genre de fonctions, il est alors peut-être préférable de se pencher sur une solution à base de machine virtuelle Windows. Continue reading « Installation du pack Office 2010 sous CentOS 6.3 via PlayOnLinux (Wine) »