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Univ. Paris-Saclay
Density-functional theory beyond the ground-state
Miguel A.L. Marques
Centro de Física Computacional, Departamento de Física da Universidade de Coimbra, Portugal
Jeudi 09/11/2006, 14:00
SPEC Bât 466 p.111 (1er ét.), CEA-Saclay
Over the past 40 years, density functional theory (DFT) has grown to an almost omnipresent technique. Being born in the field of Condensed Matter Physics by the hand of Walter Kohn, it has expanded to other fields of Physics, Chemistry, Biochemistry, Geology, etc. Furthermore, the theory has been generalized, and is now capable of describing several phenomena beyond the ground-state. In this talk I will give an overview of some novel uses of DFT, that have been the main topic of research for the past years. In particular, I will focus on the following: i) Spectroscopy and time-dependent phenomena. By using the time-dependent generalization of DFT, one has access to excitation phenomena such as absorption and luminescence spectra, interaction of matter with lasers, etc. I will focus on recent calculations of absorption spectra of nano clusters and of chromophores of biological proteins. I will give special attention to the case of the green fluorescent protein and its mutants, and how time-dependent DFT can be used to extract valuable information about the conformation of the chromophores in vivo. Furthermore, I will mention my work on octopus, probably the most complete computer program for TDDFT, and of which I am the main author. ii) Response properties of carbon nanotubes. I will present calculations for the chemical shift of carbon nanotubes using linear response theory within DFT. The results are in excellent agreement with available data and allow to explain recent experiments with double wall tubes. iii) BCS superconductivity. I will briefly present a recently proposed extension of DFT that allows, for the first time, the complete ab-initio calculation of superconducting properties of BCS superconductors. Initial calculations to simple metals, MgB$_2$, and alkali metals under pressure are in very good agreement with experiment.


Séminaire SPCSI - Informations pratiques

Entrée sur le site du CEA de Saclay pour les séminaires SPCSI

Afin de pouvoir entrer sur le site du CEA de Saclay veuillez adresser les données personnelles suivantes par courriel à Christine Prigian et Catherine Julien (secrétariat) un avis d’entrée vous sera alors délivré:






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Ces informations doivent être envoyées au mieux deux jours avant la date du séminaire.

Lors de votre venue vous devez vous présenter avec une carte d'identité ou un passeport en cours de validité. L'entrée sur le site se fait par l'entrée principale ou porte Nord (suivre le lien ci-dessous), un badge vous y sera remis. Demandez à l'accueil le Bât.466, ils vous renseigneront.
Les séminaires se déroulent au Bât. 466, pièce 111 (1er étage).
En cas de problème vous pouvez contacter le secrétariat au : 01 69 08 65 32 /  40 12.

Formalities for entering the CEA Saclay site for SPCSI seminars



To enter in CEA Saclay you need to send the following personal data to Christine  PRIGIAN and Catherine Julien (secretariat):



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These informations must be preferably sent at least two days before the seminar date.


When you come you must have a valid ID card or passport with you.

The entrance in CEA Saclay is through the main entrance or north entrance (see link below), a pass will be delivered. Ask at the “accueil” the path for the building 466. SPCSI seminars take place in room 111 (first floor).

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