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Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation
Electronic structure Kohn–Sham density functional theory Discontinuous Galerkin Adaptive local basis set Enrichment functions Eigenvalue problem
2015/7/14
Kohn–Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn–Sham Hamiltonian generally result...
Optimized local basis set for Kohn–Sham density functional theory
Electronic structure Kohn–Sham density functional theory Optimized local basis set Discontinuous Galerkin Trace minimization Molecular dynamics Pulay force GMRES Preconditioning
2015/7/14
We develop a technique for generating a set of optimized local basis functions to solve models in the Kohn–Sham density functional theory for both insulating and metallic systems. The optimized local ...
Element orbitals for Kohn-Sham density functional theory
Element orbitals Kohn-Sham density functional theory
2015/7/14
We present a method to discretize the Kohn-Sham Hamiltonian matrix in the pseudopotential framework by a small set of basis functions automatically contracted from a uniform basis set such as plane wa...
Compressed Representation of Kohn−Sham Orbitals via Selected Columns of the Density Matrix
Compressed Representation Kohn− Sham Orbitals Selected Columns Density Matrix
2015/7/14
Given a set of Kohn−Sham orbitals from an insulating system, we present a simple, robust, efficient, and highly parallelizable method to construct a set of optionally orthogonal, localized basis...
Ocean warming contributes to global mean sea level rise by reducing the density of seawater, thus increasing its volume. Freshening of seawater also reduces its density, and this effect contributes to...
Shear band in sand with spatially varying density
Bifurcation Digital Image Correlation Heterogeneous sand Shear band Strain localization
2015/7/1
Bifurcation theory is often used to investigate the inception of a shear band in a homogeneously deforming body. The theory predicts conjugate shear bands that have the same likelihood of triggering. ...
Parameterizing deep convection using the assumed probability density function method
Parameterizing deep convection function method
2015/3/5
Due to their coarse horizontal resolution, presentday climate models must parameterize deep convection. This
paper presents single-column simulations of deep convection
using a probability density f...
New developments in the analysis of column-collapse pyroclastic density currents through numerical simulations of multiphase flows
column-collapse pyroclastic density currents numerical simulations of multiphase flows
2015/1/4
A granular multiphase model has been used to evaluate the action of differently sized particles on the dynamics of fountains and associated pyroclastic density currents. The model takes into account t...
New developments in the analysis of column-collapse pyroclastic density currents through numerical simulations of multiphase flows
column-collapse pyroclastic density multiphase fl ows
2015/1/4
A granular multiphase model has been used to
evaluate the action of differently sized particles on the dynamics of fountains and associated pyroclastic density currents.
The environments of supernova explosions are often inhomogeneous, and there may be jumps in their density structure. We have developed a semianalytic model under the thin-shell approximation for super...
High-Density Molecular Gas in the Infrared-bright Galaxy System VV 114
kinematics and dynamics VV 114
2014/12/24
The new high-resolution CO (3-2) interferometric map of the IR-bright interacting galaxy system VV 114 observed with the Submillimeter Array reveals a substantial amount of warm and dense gas in the I...
Supernova Blast Waves in Low-Density Hot Media: A Mechanism for Spatially Distributed Heating
structure supernova remnants
2014/12/24
Most supernovae are expected to explode in low-density hot media, particularly in galactic bulges and elliptical galaxies. The remnants of such supernovae, although difficult to detect individually, c...
On the origin of cold dark matter halo density profiles
dark matter large-scale structure of the universe
2014/12/24
N-body simulations predict that cold dark matter (CDM) halo-assembly occurs in two phases: (i) a fast-accretion phase with a rapidly deepening potential well; and (ii) a slow-accretion phase character...
Positivity bounds for the Yano-Arnowitt-Deser-Misner mass density
Vector conservation of gravity mass density energy
2014/12/20
Killing-Yano tensors are natural generalizations of Killing vectors to arbitrary rank antisymmetric tensor fields. It was recently shown that Killing-Yano tensors lead to conserved gravitational charg...
Effects of boundaries and density inhomogeneity on states of vortex matter in Bose-Einstein condensates at finite temperature
Quantum vortices 3 d eddy current condensate vortex entanglement
2014/12/19
Most of the literature on quantum vortices predicting various states of vortex matter in three dimensions at finite temperatures in quantum fluids is based on the assumption of an extended and homogen...