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Massively Parallel Density Functional Theory Calculations of Large Transition Metal Clusters
"... Abstract: 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 o ..."
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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: Densityfunctional Theory, magnetic nanoparticles, transition metal clusters, massively parallel computing PACS: 71.15.Nc
Parallel Implementation of Γpoint Pseudopotential Plane Wave DFT with Exact Exchange
"... 1 Abstract: Semilocal functionals commonly used in density functional theory (DFT) studies of solids usually fail to reproduce localized states such as trapped holes, polarons, excitons, and solitons. This failure is ascribed to selfinteraction which creates a Coulomb barrier to localization. Prag ..."
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is challenging for large, solid state systems with periodic boundary conditions, especially when planewave basis sets are used. We have developed parallel algorithms for implementing exact exchange into pseudopotential planewave DFT program and we have implemented them in the NWChem program package
ONETEP: linearscaling densityfunctional theory with local orbitals and plane
"... Abstract. This paper provides a general overview of the methodology implemented in onetep (OrderN Electronic Total Energy Package), a parallel densityfunctional theory code for largescale firstprinciples quantummechanical calculations. The distinctive features of onetep are linearscaling in bo ..."
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Abstract. This paper provides a general overview of the methodology implemented in onetep (OrderN Electronic Total Energy Package), a parallel densityfunctional theory code for largescale firstprinciples quantummechanical calculations. The distinctive features of onetep are linearscaling
RIKEN Review No. 29 (June, 2000): Focused on Largescale Calculation of Electronic States Embedding methods for largescale surface
"... One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An example of this in surface physics would be to embed an adsorbat ..."
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within another. Second, we examine a model surface/adsorbate system of aluminium on aluminium and compare with full KohnSham results. DFT embedding Density Functional Theory (DFT) is one of the most powerful tools for the ab initio calculation of the physical and chemical properties of materials, being
Scalable finegrained parallelization of planewavebased ab initio molecular dynamics for large supercomputers
 Journal of Comptational Chemistry
, 2004
"... Abstract: Many systems of great importance in material science, chemistry, solidstate physics, and biophysics require forces generated from an electronic structure calculation, as opposed to an empirically derived force law to describe their properties adequately. The use of such forces as input to ..."
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Cited by 9 (3 self)
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trajectory, making the efficiency as well as the accuracy of the electronic structure representation critical issues. One efficient and accurate electronic structure method is the generalized gradient approximation to the Kohn–Sham density functional theory implemented using a planewave basis set and atomic
COMMUNICATIONS Vibrational gd dielectric properties of CeO from densityfunctional perturbation theory
"... The vibrational frequencies and electric polarizability of the C6a molecule, both in the gaseous and in the solid phases, are calculated from first principles ,using densityfunctional perturbation theory. This method also allows us to obtain the infrared and Raman activities which had never been c ..."
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The vibrational frequencies and electric polarizability of the C6a molecule, both in the gaseous and in the solid phases, are calculated from first principles ,using densityfunctional perturbation theory. This method also allows us to obtain the infrared and Raman activities which had never been
Nonlinear eects in twolayer largeamplitude
, 1999
"... Baroclinic largeamplitude geostrophic (LAG) models, which assume a leadingorder geostrophic balance but allow for largeamplitude isopycnal deflections, provide a suitable framework to model the largeamplitude motions exhibited in frontal regions. The qualitative dynamical characterization of LAG ..."
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of LAG models depends critically on the underlying length scale. If the length scale is suciently large, the eect of dierential rotation, i.e. the eect, enters the dynamics at leading order. For smaller length scales, the eect, while nonnegligible, does not enter the dynamics at leading order
Application of the Electrostatically Embedded ManyBody Expansion to Microsolvation of Ammonia in Water Clusters
, 2007
"... Abstract: The electrostatically embedded manybody expansion (EEMB), at both the second and third order, that is, the electrostatically embedded pairwise additive (EEPA) approximation and the electrostatically embedded threebody (EE3B) approximation, are tested for mixed ammoniawater clusters. ..."
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. We examine tetramers, pentamers, and hexamers for three different density functionals and two levels of wave function theory, We compare the manybody results to the results of full calculations performed without manybody expansions. Because of the differing charge distributions in the two kinds
A gridbased bader analysis algorithm without lattice bias
 Journal of Physics: Condensed Matter
"... A computational method for partitioning a charge density grid into Bader volumes is presented which is efficient, robust, and scales linearly with the number of grid points. The partitioning algorithm follows the steepest ascent paths along the charge density gradient from grid point to grid point u ..."
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Cited by 28 (3 self)
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generated from planewavebased density functional theory calculations. (Some figures in this article are in colour only in the electronic version) 1.
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