Abstract: A reliable modeling of actinide materials is important as a complementary alternative to their experimental investigation, because experiments with such usually hazardous materials are difficult and costly. For the description of the chemical properties of actinide materials like uranium dioxide (UO2), the simulation method has to include the electronic structure of the material explicitly and it has to provide a sufficient accuracy and predictive power for the given target material. The development of new, more advanced simulation methods accompanied by the rapid growth of the available computational resources provided by high-performance computing facilities, allows the modeling of such materials at a new quality level. Also the recent development of the CP2K program package (http://www.cp2k.org) is partially focused on enabling state-of-the-art simulations of actinide materials using classical potential as well as electronic structure methods. In this work, fully unconstrained cell optimizations of UO2 bulk model systems are performed using the DFT+U implementation in the CP2K code. The long-term goal is to perform reliable molecular dynamics simulations for actinide materials like UO2.

 

Date&Time: September 24, 2013 (Tuesday), 10:30 - 11:30 a.m.
Location: 606 Conference Room