HPC2N
High Performance Computing Center North
Para06 - Minisymposium - MS14
Minisymposium - MS14 |
[MS13] [MS15] |
Tuesday, June 20, 2006, 10.30-12.30 - Grim
Simulations of Materials (Part 1 of 2)
(part 2)
Organizer and Chair person:
Lars Nordström, Uppsala University
Computer simulations of materials, or computer experiments, are strongly on the way to become an alternative to experiments in the strive to understand material properties. A basic ingredient to deal with materials properties is their electronic structure. The methods to calculate the electronic structures from first principles (density functional methods) become more efficient and accurate, and are reaching a predict power with a large pace. With these accurate electronic structures one can calculate parameters for e.g. molecular and spin dynamics.
In this minisymposium work will be presented on developments of methods as well as applications of materials simulations.
- 10.30-10.50 Mechanical properties of random alloys from quantum mechanical simulations [#1013]
Levente Vitos - 10.50-11.10 Electronic and structural properties of metal wires [#1014]
Natalia Skorodumova - 11.10-11.30 Molecular dynamics: current state and perspectives [#1015]
Anatoly Belonoshko - 11.30-11.50 The electronic structure library in the search for new functional materials [#264]
Carlos Ortiz, Mattias Klintenberg - 11.50-12.10 First-principles simulations of materials properties [#1017]
Igor Abrikosov - 12.10-12.30 Electronic Structure Simulations of Haemoglobin and Haemozoin [#204]
Pooja Panchmatia, Biplab Sanyal, Peter Oppeneer
Updated: 2024-11-01, 13:56