CECAM - Workshop details

Magnetic properties of ferritic alloys by first-principle calculations and X-ray measurements
Anne-Christine Uldry, M. Samaras, R. Iglesias, A. Froideval, M. VIctoria and W. Hoffelner
Quantum mechanical simulation of the vibrational properties of crystalline solids, and interpretation of modes. The case of garnets and related minerals.
Roberto Dovesi
Results from nuclear resonance spectroscopic methods: Where theory and experiment meet (or not).
Catherine McCammon
Infrared spectroscopy of minerals from first-principles
Etienne Balan
Electronic structure and spectroscopy with the WIEN2k code
Peter Blaha
The HP-HT mineral physics of hydrous minerals: experimental vs theoretical tools
Paola Comodi
Spectroscopies on pyrite
Andras Stirling
Solid State NMR Spectroscopy as Supporting Method in Mineral- and Geoscience - Examples where theory could help
Michael Fechtelkord
Structure and dynamics of hydrogen bonds in minerals by diffraction, inelastic x-ray spectroscoy and parameter-free model calculations
Bjoern Winkler
Simulations of order/disorder transitions in minerals
Victor Vinograd
Lattice dynamics studies with inelastic x-ray scattering
Michael Krisch
Spectroscopy at the Diamond synchrotron
Michele Warren
Going beyond LDA and GC XC functionals in Quantum-ESPRESSO
Stefano de Gironcoli
Novel applications of X-ray inelastic scattering in phonon spectroscopy
Alexei Bossak
Ultrasound measurements as a sensitive probe for elastic properties of solids
Eiken Haussuehl
Raman spectra of minerals from first-principles calculations
Razvan Caracas
First principles quasiharmonic calculations of minerals and their applications to the Earth’s mantle
Renata Wentzcovitch
SiO2 and CO2 at high pressures: differences and similarities, also from spectroscopy
Sandro Scandolo
Vibrational spectra of vitreous SiO_2 and vitreous GeO_2 from first-principles
Luigi Giacomazzi

Mineral spectroscopy by theory and experiment