Add to ORKGAbstract: We report on ab initio density functional theory (DFT) calculations of structural properties of large elementary transition metal clusters with up to 561 atoms, corresponding to a diameter of about 2.5 nm, which is a relevant size for practical applications. The calculations were carried out on an IBM Blue Gene/L supercomputer, showing that reasonable scaling up to 1024 processors and beyond can be achieved with modern pseudopotential plane wave codes. Keywords: Density-functional Theory, magnetic nanoparticles, transition metal clusters, massively parallel computing PACS: 71.15.Nc, 71.20.Be, 61.46.Df, 73.22.-
The interest in alloys of late transition metals arises from their potential applications in high-de...
The interest in alloys of late transition metals arises from their potential applications in high-de...
University of Minnesota Ph.D. dissertation. September 2016. Major: Chemistry. Advisor: Donald Truhla...
The knowledge of the atomic structure of clusters composed by few atoms is a basic prerequisite to o...
A massively-parallel ab initio computer code, which uses Gaussian bases, pseudopotentials, and the l...
The knowledge of the atomic structure of clusters composed by few atoms is a basic prerequisite to o...
Ionization potentials (IPs) or electron affinities (EAs) for transition metal clusters are an import...
Ionization potentials (IPs) or electron affinities (EAs) for transition metal clusters are an import...
that can be used to identify and differentiate between clusters. Accurate calculation of these value...
Current research challenges in areas such as energy and bioscience have created a strong need for De...
We present the first application of hybrid density functional theory (DFT) methods to larger transit...
In the past decade, developments of computational technology around density functional theory (DFT) ...
Density function theory (DFT) is the most widely employed electronic structure method because of its...
In this paper, the structural, magnetic, and electronic properties of two- to nine-atom copper and s...
Development of new materials needs better understanding of the behavior of materials at nanoscale wh...
The interest in alloys of late transition metals arises from their potential applications in high-de...
The interest in alloys of late transition metals arises from their potential applications in high-de...
University of Minnesota Ph.D. dissertation. September 2016. Major: Chemistry. Advisor: Donald Truhla...
The knowledge of the atomic structure of clusters composed by few atoms is a basic prerequisite to o...
A massively-parallel ab initio computer code, which uses Gaussian bases, pseudopotentials, and the l...
The knowledge of the atomic structure of clusters composed by few atoms is a basic prerequisite to o...
Ionization potentials (IPs) or electron affinities (EAs) for transition metal clusters are an import...
Ionization potentials (IPs) or electron affinities (EAs) for transition metal clusters are an import...
that can be used to identify and differentiate between clusters. Accurate calculation of these value...
Current research challenges in areas such as energy and bioscience have created a strong need for De...
We present the first application of hybrid density functional theory (DFT) methods to larger transit...
In the past decade, developments of computational technology around density functional theory (DFT) ...
Density function theory (DFT) is the most widely employed electronic structure method because of its...
In this paper, the structural, magnetic, and electronic properties of two- to nine-atom copper and s...
Development of new materials needs better understanding of the behavior of materials at nanoscale wh...
The interest in alloys of late transition metals arises from their potential applications in high-de...
The interest in alloys of late transition metals arises from their potential applications in high-de...
University of Minnesota Ph.D. dissertation. September 2016. Major: Chemistry. Advisor: Donald Truhla...