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Quantum Monte Carlo meets Quantum Chemistry: new approaches for electron correlation
June 15, 2010 to June 18, 2010
Location : CECAM-USI, Lugano, Switzerland
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There are 19 validated posters - Computing exact derivatives and small differences of Diffusion Monte Carlo energies
Roland Assaraf, M. Caffarel, A. Kollias - New stable algorithm for self-consistent DFT calculations with localized atomic orbitals
Sam Azadi, Sandro Sorella - Quantum Monte Carlo with Jastrow Valence Bond wave functions : application to bond breaking of some first-row diatomic molecules
BRAIDA Benoît, J. Toulouse, M. Caffarel, C.J. Umrigar - Full Configuration Interaction Quantum Monte Carlo: A (Darwinian) Game of Life, death and annihilation
George Booth, D. Cleland, J. Spencer, A. Alavi - Nuclear quantum effects the colored way
Michele Ceriotti - Rapidly Evaluating Determinant Ratios in Quantum Monte Carlo
Bryan Clark, Kapil Ahuja, Eric de Sturler, Jeongnim Kim, David Ceperley - System size dependence of the variance of space localized properties in Quantum Monte Carlo.
Dominik Domin, R. Assaraf - Accurate treatment of the Hartree-Fock exchange for crystalline solids.
Roberto Dovesi - Accelerating Quantum Monte Carlo Simulations on GPU Clusters
Kenneth Esler, Jeongnim Kim, Luke Shulenburger, David Ceperley - Chemistry of nitrosamine: a QMC study of thermal De-NOx process
Francesco Fracchia, Claudio Amovilli, Claudia Filippi - Unraveling microscopic origins of complex behavior in carbon and sodium with ab initio quality molecular dynamics simulations on nanometer- and nanosecond-scale
Rustam Khaliullin, Hagai Eshet, Thomas D. Kühne, Jörg Behler, Michele Parrinello - Complete-Graph Tensor Network Expansion For The Electronic Wave Function Of Molecules
Konrad Marti - Transcorrelated method - an orbital optimization of Jastrow-Slater wave functions - : an efficient algorithm for this method
Masayuki Ochi, Keitaro Sodeyama, Rei Sakuma, Shinji Tsuneyuki - Characteristics of Exchange-Correlation Potentials of DFTs for Hydrogen Adsorption Phenomena
Noejung Park - Finite-Temperature Constrained Path Monte Carlo for Bose-Fermi Mixtures
Brenda Rubenstein, David R. Reichman and Shiwei Zhang - Large-scale QMC calculations on the EGEE grid
Anthony Scemama, A. Scemama, A. Monari, M. Caffarel - 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 - Range-separated density-functional theory with long-range random phase approximation
Julien Toulouse, Wuming Zhu, Andreas Savin, Janos Angyan - DFT and QMC studies of adsorption on graphene and Al(100) surface
Ching-Ming WEI
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