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Contribution List

Displaying 31 contributions out of 31
Session: A Step Toward Making and Wiring-up Molecular-Scale Devices with a Self-Directed Growth Process
Session: Ab Initio Path Integrals: Methods and Applications
Session: Ab initio total energies from many-body perturbation theory
Session: Action-derived molecular dynamics in the study of rare events
Session: Advances in density-functional theory by orbital and state dependent functionals
Session: All-electron magnetic response with pseudopotentials: NMR chemical shifts
Session: An efficient internal coordinate method for optimization of periodic structures
Session: BN polymers: new building blocks for organic electronic devices
Session: Coffee break
Session: Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data
Session: Concluding remarks
Session: DFT beyond the Born-Oppenheimer approximation
Session: Derivatives of the fixed--node energy
Session: Dynamical Mean Field Theory in Electronic Structure Calculations: Applications to solids with f and d electrons
Session: Electron/hole lifetimes in simple and noble metals
Session: Electrons in DNA from first-principles
Session: FT for excited states: time-dependent DFT, exact exchange, RPA correlation
Session: First-principle molecular-dynamics simulation of minerals at deep Earth's temperatures and pressures
Session: Geometric Formulation of Quantum Stress Fields in Density Functional Theory
Session: Green's function approach for calculating total energies in molecules and solids
Session: Microstructures in Ferroelastic Systems inc. Surface Relaxations
Session: Mixed QM/MM Car-Parrinello Simulations of Biological Systems
Session: Modeling Molecular Beam Epitaxy using Total-energy DFT calculations in combination with kinetic Monte Carlo simulations
Session: Opening
Session: Playing guitar with metal nanowires
Session: Polarization and localization in insulators: Generating function approach
Session: Poster Session (with food & wine)
Session: Practical techniques for order-N DFT calculations on thousands of atoms
Session: Quantum Transport Calculation in Carbon Nanotubes
Session: Registration
Session: The puzzle of H2 on Si(100): a quantum Monte Carlo study