4 research outputs found
Structural and magnetic phase transitions in simple oxides using hybrid functionals
We present the structural as well as elastic properties of the alkaline earth oxides and FeO, calculated using hybrid exchange functionals within DFT. We show that by empirically fitting the amount of Fock-exchange in the hybrid functionals, we can accurately reproduce the pressure-induced phase transitions for MgO, CaO, SrO and BaO. For FeO the hybrid functionals predict an insulator metal transition at ca. 150 GPa, associated with an i-B8 B8 structural phase transition. The structural phase transition is accompanied by a spin transition from a high- to low-spin electron configuration on the Fe2+ ions. Hence, FeO undergoes a magnetic phase transition from an anti-ferromagnetic to non-magnetic structure. We also find that as the ionicity of the polymorphs increases a higher fraction of Fock-exchange is required to reproduce the structural volumes reported from experiments
Molecular dynamics in a grid computing environment: experiences using DL_POLY_3 within the eMinerals eScience project
We use the example of a study of the compressibility anomaly in amorphous silica to illustrate how molecular-scale
simulations can be performed using grid computing. The potential for running many simulations within a single study
requires the use of new data management methods, which are discussed in this paper. The example of silica highlights the
advantages of the use of grid computing for studying subtle effects
Computational Grids for Mid-Sized Collaborative Projects : The eMinerals Experience
Grid computing has the potential to revolutionise how small groups of simulation scientists work together to tackle new science problems. In this paper we report how the eMinerals project has developed a small scale integrated compute and data grid infrastructure - the eMinerals minigrid - and developed generic job submission tools that exploit this infrastructure and which enable the science users to also access other grid systems
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The eMinerals project: developing the concept of the virtual organisation to support collaborative work on molecular-scale environmental simulations
The eMinerals project has established an integrated compute and data minigrid
infrastructure together with a set of collaborative tools,. The infrastructure
is designed to support molecular simulation scientists working together as a
virtual organisation aiming to understand a number of strategic processes in
environmental science. The eMinerals virtual organisation is now working
towards applying this infrastructure to tackle a new generation of scientific
problems. This paper describes the achievements of the eMinerals virtual
organisation to date, and describes ongoing applications of the virtual
organisation infrastructure