Séminaire Conférence CPTGSandro Sorella (SISSA )
The new resonating valence bond method for ab-initio electronic simulations
Lieu : Amphithéâtre, maison des Magistères,
le vendredi 24 mai 2013 à 11h00
Personne à contacter :
The Resonating Valence Bond theory of the chemical bond was introduced soon after the discovery of quantum mechanics and has contributed to explain the role of electron correlation within a particularly simple and intuitive approach, where the chemical bond between two nearby atoms is described by one or more singlet electron pairs. We revisit the Pauling's resonating valence bond theory of the chemical bond within a new formulation, introduced by P.W. Anderson soon after the discovery of High Tc superconductivity. It is shown that this intuitive picture of electron correlation becomes now practical and efficient, and allows us to perform realistic simulations with correlated wavefunctions corresponding to several hundred atoms. Few examples will be given: i) in the Beryllium dimer we show the accuracy of the method for a particularly difficult case where single determinant approaches (DFT or Hartree-Fock) miserably fail, ii) recent finite temperature realistic simulations of liquid hydrogen and liquid water.
Si vous ne recevez pas les annonces de ces séminaires, abonnez-vous à la liste de diffusion en envoyant cet e-mail.