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XI INTERNATIONAL WORKSHOP
ON COMPUTATIONAL PHYSICS AND MATERIALS SCIENCE:
TOTAL ENERGY AND FORCE METHODS
16-18 January 2003, Trieste (Italy)
Available Posters Abstract:
 A Study of Magnetic Properties of Co100-x Bx and Fe100-x Bx(17 <= x <= 31) glassy Alloy, Muhammad Ajmal Pervez
Is BCC-Fe stable in the Earth's inner core?, Dario Alfè
What is special about MgB2?, Ole Krogh Andersen
Combining cheap and accurate forces in ab-initio molecular dynamics, Eduardo Anglada
Single adatom adsorption and diffusion on Si(111)-(7x7) surfaces, Emilio Artacho
Small polarons in dry DNA, Emilio Artacho
Photoelasticity of Crystalline and Amorphous silica from First Principles, Marco Bernasconi
Spin-polarised first principles study of short dangling bond wires on the silicon (001) surface, Charles F. Bird
Oxygen diffusion through disordere SiO2, Angelo Bongiorno
Reconstruction at the Si(100)-Si2 interface, Angelo Bongiorno
Oxygen adsorption on flat and stepped Ag surfaces, Nicola Bonini
Electrical behavior of IPMC membrane, Claudia Bonomo
Formation of clean dimers during gas-source growth of Si(001), David Bowler
Molecular Dynamics Simulation of Carbon Nanotubes as Gigahertz Oscillators, Scheila Braga Llanes
Ab initio calculations of the anisotropic dielectric tensor of GaAs/AlAs heterostructures, Fabien Bruneval
Ab initio optical properties of conjugated polymers: the role of interchain interaction, Giovanni Bussi
Thermodynamics of Materials through first-principles molecular dynamics and the Reversible Scaling method, Caetano Rodrigues Miranda
Electrical properties of G4-DNA nanowires, Arrigo Calzolari
Phase transitions in AuTe2 from first-principles calculations, Razvan Caracas
Strongly Correlated Systems: a Density Functional Theory Approach to the Study of Valence Tautomeric Interconversion in a Cobalt Open Shell Complex, Chiara Carbonera
Coupled Ion-Electron Monte Carlo, David M. Ceperley
Berry phase calculation of the rotational and pseudorotational g-factor in molecules and solids, Davide Ceresoli
Augmented Space Recursion For Partially Disordered Systems, Atisdipankar Chakrabarti
Ab initio molecular dynamics simulations of 13-atom metal clusters, C.M. Chang
Coalescence of single-wall carbon nanotubes and nano-peapods, Jean-Christophe Charlier
Abi-initio simulation of edge dislocations at a semiconductor interface, Giancarlo Cicero
Physical Properties of Pd-Al Binary Metal Alloys Investigated by Using Molecular Dynamics Simulation Methods, Ali Coruh
Chemisorption of Toluene on Si(100): an ab-initio study., Francesca Costanzo
Electronic Indices Analysis through Artificial Intelligence Techniques, Ricardo Da Silva Braga
LDA+U calculation of Iron-containing Minerals, Stefano de Gironcoli
Electronic properties of strained Mn-compounds, Alberto Debernardi
The infrared absorption spectrum of Germanium and Silicon calculated from first principles, Gernot Deinzer
Emerging magnetism ultrathin 4D and 5D transition metal nanowires, Anna Delin
Exploring Complex Dynamics with Transition Path Sampling, Christoph Dellago
Electron-Transfer Proteins for Biomolecular Electronic Devices, Rosa Di Felice
Transport in Nanoscale Conductors from First Principles, Massimiliano Di Ventra
Exchange and correlation in Wigner crystals, Neil D. Drummond
Computer Simulation of ion-solid interaction processes, Abdurauf A. Dzhurakhalov
Energy minimization for VMC Wave Functions, Stephen Fahy
Ab initio calculation of transfer integrals for polymer crystals, Andrea Ferretti
The high-pressure phase transitions B-tin -> Imma -> sh in silicon, Katalin Gaál-Nagy
Ab-initio simulations of molecular fluids: structural and electronic properties and the influence of a magnetic field, Giulia Galli
Study of Jahn-Teller effect in solid state impurities through Cluster Model Calculations, Pablo Garcia Fernandez
A new open quantum system approach for the calculation of non-equilibrium transport properties, Ralph Gebauer
Numerical Investigation of Quantum Chaos in Transition State Systems, Ashot S. Gevorkyan
A case study in electronic structure calculations with plane waves and ultrasoft pseudopotentials: metalloporphyrins, Paolo Giannozzi
The ABINIT software project: basic ideas and recent developments, Xavier Gonze
Quantum-mechanical calculation of solid-state equilibrium: ruthenium and rhodium rutile vs corundum phases, Maria Elena Grillo
Active role of oxide support NO reduction and CO oxidation at Pd/MgO and Au/MgO, Bjørk Hammer
DFT study on alkene metathesis proceeding on molybdena-alumina catalyst, Jaros Handzlik
Force calculations within the Tamm-Dancooff approximation to TDDFT, Jürg Hutter
First-principles approach to insulators in finite electric fields, Jorge Íñiguez
Band Gap, Electron Localization, and Thermoelectricity in CeRhAs and Related Compounds, Fumiyuki Ishii
Calculation of Ab Initio Forces for Optically Excited States, Sohrab Ismail-Beigi
Long time scale simulations of transitions in and on the surface of solids, Hannes Jonsson
Zipping Mechanism of Carbon Nanotube Fusion, Gunn Kim
Ab inito fragment molecular orbital method and its application to large bio-molecules, Kazuo Kitaura
Field-effect doping of C60 crystals: A view from theory, Erik Koch
The interaction of ethylene with perfect, defective, and oxygen covered silver surfaces, Anton Kokalj
Dissociation of nitrous oxide on a Pd(110) surface, Anton Kokalj
Thiolates on copper surfaces: equilibrium, dynamical, and stress induced properties, Martin Konopka
Total-Energy and Electronic Structure in Magnetism, J. Kubler
An efficient method to reconstruct multidimensional free energy surfaces by molecular dynamics, Alessandro Laio
Electronic Structure and Paramagnetic Response of Carbon Nanotori, Hosik Lee
First-Principles Study of the Self-Assembled Pentacene Molecules on Metal Surfaces, Kyuko Lee
Ab-initio study of IFR zeolite with Cs atoms within the channels, Zhenyu Li
Jahn-Teller distortions and excitation energies in C60 ions, Martin Lüders
Simulation of STM and STS images of defects in nanotubes, Eduardo Machado
Ab-initio calculation of vibrational Raman spectra in large systems, Francesco Mauri
Interface states in abrupt epitaxial Al/GaN(001) contacts, Thomas Maxisch
A pressure induced ferroelectric instability in bulk TiO2 rutile, Barbara Montanari
Substitutional Nitrogen Impurity in Carbon Nanotubes, Andriy H. Nevidomskyy
Asymptotic behaviour of exchange-correlation potentials from the linear-response Sham-Schlüter equation, Yann-Michel Niquet
The Structural Stability and Energetics of Single Walled Carbon Nanotubes Under Uniaxial Strain with O(N) Parallel Tight Binding Molecular Dynamics Simulation, Cem Özdogan
To Scale or Not to Scale: Self - Capacitance, "Hubbard U" and Quantum Dot Size?, Rajan K. Pandey
Ab Initio Molecular Dynamics in a Finite Homogeneous Electric Field, Alfredo Pasquarello
Ab initio determination of deformation potentials of tetrahedral semiconductors, Pasquale Pavone
Ab-initio study of gas adsorption on carbon nanotubes, Silvia Picozzi
Accurate first principles detailed balance determination of Auger recombination and impact ionization rates in semiconductors, Silvia Picozzi
Adsorption of acetylene molecules at Si(111) and Si(100) surfaces, Carlo A. Pignedoli
Phonon and electron-phonon renormalization in Al doped MgB2, Gianni Profeta
Symmetry, Stability and Electronic Etructure of Al, Sn and As Clusters, Raghani Pushpa
Nanodiamonds: their Structure and Optical Properties, Jean-Yves Raty
Electron-hole excitations in the quasiparticle picture and in the density-functional framework, Lucia Reining
First-principles, atomistic thermodynamics for oxidation catalysis, Karsten Reuter
Ab initio simulations of homoepitaxial SiC growth, M. Clelia Righi
Dielectric constants of Zr silicates: A first-principles study, Gian Marco Rignanese
Static and dynamical properties of Gold clusters using the Many-Body Alloy Hamiltonian, Luis Rincòn
On the thermodynamic stability of PdO-surfaces, Jutta Rogal
Excitons at Semiconductor and Insulator Surfaces, Michael Rohlfing
Study of metal-insulator transition Rb4C60 by Compton scattering, under pressure, Amir Abbas Sabouri-Dodaran
Optical properties of random alloys: a formulation, Kamal Krishna Saha
Can Quantum Monte Carlo describe photoactive molecules?, Friedemann Schautz
Structure and Temperature Dependence of Dynamical Properties of Fluoride Crystals, Karin Schmalzl
Global Minimum Structures and Energetics of Free Platinum Clusters: PtN, N=22-56, Ali Sebetci
Investigation of force constants, Raman, and infrared wavenumbers in SrCeO3 orthorhombic perovskite., Manoj Kumar Singh
Conductance calculations with ultrasoft pseudopotentials, Alexander N. Smogunov
Geometric-phase theory of coherent transport in insulators, Ivo Souza
Electron-phonon interaction in the solid form of the smallest fullerene C20, Ivan Spagnolatti
Why is a noble metal catalytically active? Role and nature of the O-Ag interaction, Catherine Stampfl
ab initio electron transport calculations with TranSIESTA, Kurt Stokbro
Systematic prediction of sp3 hybridised carbon polymorphs, Rachel Strong
Strain-Induced Prewetting Transition at Solid Surfaces, Ugo Tartaglino
Beckmann rearrangement of cyclohexanone-oxyme into e-caprolactam in supercritical water, Kiyoyuki Terakura
Effects of shallow core states on the quasiparticle energy band structure of covalent semiconductors, Murilo L. Tiago
Surface states of organic crystals, Jaroslav Tóbik
Electron-phonon interaction in atomic wires, Tchavdar Todorov
First-Principles Infrared and Raman Spectra of Vitreous B2O3 through the Application of a Finite Homogeneous Electriv Field, Paolo Umari
Ab Initio Study of the Elastic Properties of Carbon Nanotubes and Graphitic Systems., Gregory Van Lier
The ab initio electron energy loss spectra of the cubic, tetragonal and monoclinic phases of zirconia ZrO2, Nathalie Vast
First-principles study of the electroopic effect in ferroelectric oxides, Maren Veithen
DFT investigations of ultrathin Pb films, Igor Vilfan
Structural Properties of Liquid Sodium Surfaces from ab initio Molecular Dynamics, Brent G. Walker
First Principles Thermoelasticity of Mantle Minerals, Renata Wentzcovitch
Quantum Monte Carlo Calculations of Semiconductor Nanostructures, Andrew Williamson
Transport Properties in Atomic and Molecular Wires by Density-functional Theory, Zhongqin Yang
Continuum quantum Monte Carlo method using random walks with Slater determinants, Shiwei Zhang
Monte Carlo study of free energy of SODIUM-WATER clusters, Zouhaier S. Zidi
Grand Canonical Monte Carlo Simulations of Hydrogen in Carbon Nanostructures, Laura Zoppi
Surface non-melting in alkali halides, Tatiana Zykova-Timan
Self-Consistent, All-Electron GW Method, Mark van Schilfgaarde
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