Quantum Monte Carlo meets Quantum Chemistry: new approaches for electron correlation

June 15, 2010 to June 18, 2010

Location : CECAM-USI, Lugano, Switzerland

Details	Participants	Program	Posters	Abstracts	Files
Introduction to quantum chemistry methods Martin Head-Gordon An Introduction to Quantum Monte Carlo David Ceperley (Relatively) simple wave functions for describing strong electron correlations in molecules Martin Head-Gordon Multi-Jastrow trial wavefunction for quantum Monte Carlo Michel Caffarel, Thomas Bouabca, Benoit Braida Finite-size errors in continuum quantum Monte Carlo calculations William Matthew Colwyn Foulkes, N.D. Drummond, R.J Needs, A. Sorouri Electronic structure of lowest singlet states of azobenzene Ivan Stich Recent quantum Monte Carlo calculations of weakly bound systems Dario Alfe QMC calculations on Boranes and Azaboranes Dario Bressanini, Francesco Fracchia, Gabriele Morosi Metal-insulator transition of one-dimension Hydrogen chains: a Variational Monte Carlo study Lorenzo Stella, Claudio Attaccalite (Institut Neel, CNRS/UJF, Grenoble, France) Angel Rubio (Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, San Sebastian, Spain andFritz-Haber-Institut der Max-Pl Systematically improvable electronic structure calculations for solids and liquids Fred Manby, Darragh O'Neill, Neil Allan, Mike Gillan. Stephen Nolan, Simon Binnie and Peter Bygrave Diamond to betatin transition in Silicon: a playground for pseudopotentials. Michele Casula, Sandro Sorella, Leonardo Spanu The method of increments - a wavefunction-based correlation methods for solids and surfaces Beate Paulus Local-correlation methods for the study of non conducting crystalline systems : the CRYSCOR program Lorenzo Maschio Quantum chemistry methods for solids and surfaces: RPA and CCSD Georg Kresse Fixed-node calculation of force constants Saverio Moroni Natural Orbital and Gauss-Slater Basis for Molecules Cyrus Umrigar, Frank Petruzielo, Julien Toulouse, Paul Zimmerman Many-body nodal structures of ground and excited states, pairing effects and release node methods Lubos Mitas QMC in discrete spaces : a way to overcome the sign problem ? Ali Alavi Two-electron Reduced-Density-Matrix mechanics : theory and applications David Mazziotti The rigorous calculation of the universal density functional by the Lieb variation principle Trygve Helgaker Calculations of interaction energies with micro to femtohartree accuracies Krzysztof Szalewicz New wavefunctions in quantum chemistry Garnet Chan Excitations in photosensitive biomolecules from quantum Monte Carlo Claudia Filippi Recent developments in multiconfigurational quantum chemical methods and their application to water oxidation Laura Gagliardi Auxiliary-field quantum Monte Carlo for quantum chemistry : recent progress and open issues Shiwei Zhang The variatonal coupled cluster method and approximate pair functionals Peter Knowles, Bridgette Cooper, James Robinson QMC, hamessing computing powers of today and beyond Jeongnim Kim Stucture and harmonic frequencies of the water molecule by Quantum Monte Carlo Leonardo Guidoni, M. Barborini(1), A. Zen(1), S. Sorella(2) Algorithmic differentiation and the calculation of forces by quantum Monte Carlo methods Sandro Sorella, Luca Capriotti Rigorous calculation of the universal density functional by the Lieb variation principle Trygve Helgaker, Andy Teale, Sonia Coriani