403 research outputs found
Large-scale electronic structure theory for simulating nanostructure process
Fundamental theories and practical methods for large-scale electronic
structure calculations are given, in which the computational cost is
proportional to the system size. Accuracy controlling methods for microscopic
freedoms are focused on two practical solver methods, Krylov-subspace method
and generalized-Wannier-state method. A general theory called the
'multi-solver' scheme is also formulated, as a hybrid between different solver
methods. Practical examples are carried out in several insulating and metallic
systems with 10^3-10^5 atoms. All the theories provide general guiding
principles of constructing an optimal calculation for simulating nanostructure
processes, since a nanostructured system consists of several competitive
regions, such as bulk and surface regions, and the simulation is designed to
reproduce the competition with an optimal computational cost.Comment: 19 pages, 6 figures. To appear in J. Phys. Cond. Matt. A preprint PDF
file in better graphics is available at
http://fujimac.t.u-tokyo.ac.jp/lses/index_e.htm
Organisatiecultuur, een nieuw wondermiddel?
Op 24 januari jongstleden werd in de sociale faculteit door de Haagse projectorganisatie Tangram een Bedrijfs/Organisatiecultuurdag gehouden. Op deze dag kwamen vijf sprekers aan het woord , die ingingen op het fenomeen organisatiecultuur . De dag werd geleid door prof. dr. A. Bekke, die een kort openingswoord hield. Vervolgens kwamen een cultureel antropoloog, een organisatiepsycholoog en een organisatiesocioloog aan het woord. Na dit theoretische gedeelte kwamen twee sprekers uit de praktijk verte1Ien over hun ervaringen met het wijzigen van een organisatiecultuur
Linear Algebraic Calculation of Green's function for Large-Scale Electronic Structure Theory
A linear algebraic method named the shifted
conjugate-orthogonal-conjugate-gradient method is introduced for large-scale
electronic structure calculation. The method gives an iterative solver
algorithm of the Green's function and the density matrix without calculating
eigenstates.The problem is reduced to independent linear equations at many
energy points and the calculation is actually carried out only for a single
energy point. The method is robust against the round-off error and the
calculation can reach the machine accuracy. With the observation of residual
vectors, the accuracy can be controlled, microscopically, independently for
each element of the Green's function, and dynamically, at each step in
dynamical simulations. The method is applied to both semiconductor and metal.Comment: 10 pages, 9 figures. To appear in Phys. Rev. B. A PDF file with
better graphics is available at http://fujimac.t.u-tokyo.ac.jp/lses
Application of block Krylov subspace algorithms to the Wilson-Dirac equation with multiple right-hand sides in lattice QCD
It is well known that the block Krylov subspace solvers work efficiently for
some cases of the solution of differential equations with multiple right-hand
sides. In lattice QCD calculation of physical quantities on a given
configuration demands us to solve the Dirac equation with multiple sources. We
show that a new block Krylov subspace algorithm recently proposed by the
authors reduces the computational cost significantly without loosing numerical
accuracy for the solution of the O(a)-improved Wilson-Dirac equation.Comment: 12 pages, 5 figure
Light hadron spectroscopy in two-flavor QCD with small sea quark masses
We extend the study of the light hadron spectrum and the quark mass in
two-flavor QCD to smaller sea quark mass, corresponding to
--0.35. Numerical simulations are carried out using the
RG-improved gauge action and the meanfield-improved clover quark action at
( fm from meson mass). We observe that the light
hadron spectrum for small sea quark mass does not follow the expectation from
chiral extrapolations with quadratic functions made from the region of
--0.55. Whereas fits with either polynomial or continuum
chiral perturbation theory (ChPT) fails, the Wilson ChPT (WChPT) that includes
effects associated with explicit chiral symmetry breaking successfully
fits the whole data: In particular, WChPT correctly predicts the light quark
mass spectrum from simulations for medium heavy quark mass, such as m_{PS}/m_V
\simgt 0.5. Reanalyzing the previous data %at --0.55 with
the use of WChPT, we find the mean up and down quark mass being smaller than
the previous result from quadratic chiral extrapolation by approximately 10%,
[MeV] in the continuum limit.Comment: 33 page
Lattice field theory simulations of graphene
We discuss the Monte Carlo method of simulating lattice field theories as a
means of studying the low-energy effective theory of graphene. We also report
on simulational results obtained using the Metropolis and Hybrid Monte Carlo
methods for the chiral condensate, which is the order parameter for the
semimetal-insulator transition in graphene, induced by the Coulomb interaction
between the massless electronic quasiparticles. The critical coupling and the
associated exponents of this transition are determined by means of the
logarithmic derivative of the chiral condensate and an equation-of-state
analysis. A thorough discussion of finite-size effects is given, along with
several tests of our calculational framework. These results strengthen the case
for an insulating phase in suspended graphene, and indicate that the
semimetal-insulator transition is likely to be of second order, though
exhibiting neither classical critical exponents, nor the predicted phenomenon
of Miransky scaling.Comment: 14 pages, 7 figures. Published version freely available if accessed
via http://physics.aps.org/articles/v2/3
Application of stochastic programming to reduce uncertainties in quality-based supply planning of slaughterhouses
To match products of different quality with end market preferences under supply uncertainty, it is crucial to integrate product quality information in logistics decision making. We present a case of this integration in a meat processing company that faces uncertainty in delivered livestock quality. We develop a stochastic programming model that exploits historical product quality delivery data to produce slaughterhouse allocation plans with reduced levels of uncertainty in received livestock quality. The allocation plans generated by this model fulfil demand for multiple quality features at separate slaughterhouses under prescribed service levels while minimizing transportation costs. We test the model on real world problem instances generated from a data set provided by an industrial partner. Results show that historical farmer delivery data can be used to reduce uncertainty in quality of animals to be delivered to slaughterhouses
Krylov Subspace Method for Molecular Dynamics Simulation based on Large-Scale Electronic Structure Theory
For large scale electronic structure calculation, the Krylov subspace method
is introduced to calculate the one-body density matrix instead of the
eigenstates of given Hamiltonian. This method provides an efficient way to
extract the essential character of the Hamiltonian within a limited number of
basis set. Its validation is confirmed by the convergence property of the
density matrix within the subspace. The following quantities are calculated;
energy, force, density of states, and energy spectrum. Molecular dynamics
simulation of Si(001) surface reconstruction is examined as an example, and the
results reproduce the mechanism of asymmetric surface dimer.Comment: 7 pages, 3 figures; corrected typos; to be published in Journal of
the Phys. Soc. of Japa
An iterative method to compute the overlap Dirac operator at nonzero chemical potential
The overlap Dirac operator at nonzero quark chemical potential involves the
computation of the sign function of a non-Hermitian matrix. In this talk we
present an iterative method, first proposed by us in Ref. [1], which allows for
an efficient computation of the operator, even on large lattices. The starting
point is a Krylov subspace approximation, based on the Arnoldi algorithm, for
the evaluation of a generic matrix function. The efficiency of this method is
spoiled when the matrix has eigenvalues close to a function discontinuity. To
cure this, a small number of critical eigenvectors are added to the Krylov
subspace, and two different deflation schemes are proposed in this augmented
subspace. The ensuing method is then applied to the sign function of the
overlap Dirac operator, for two different lattice sizes. The sign function has
a discontinuity along the imaginary axis, and the numerical results show how
deflation dramatically improves the efficiency of the method.Comment: 7 pages, talk presented at the XXV International Symposium on Lattice
Field Theory, July 30 - August 4 2007, Regensburg, German
Appropriate medication use in Dutch terminal care:study protocol of a multicentre stepped-wedge cluster randomized controlled trial (the AMUSE study)
Background: Polypharmacy is common among patients with a limited life expectancy, even shortly before death. This is partly inevitable, because these patients often have multiple symptoms which need to be alleviated. However, the use of potentially inappropriate medications (PIMs) in these patients is also common. Although patients and relatives are often willing to deprescribe medication, physicians are sometimes reluctant due to the lack of evidence on appropriate medication management for patients in the last phase of life. The aim of the AMUSE study is to investigate whether the use of CDSS-OPTIMED, a software program that gives weekly personalized medication recommendations to attending physicians of patients with a limited life expectancy, improves patients’ quality of life. Methods: A multicentre stepped-wedge cluster randomized controlled trial will be conducted among patients with a life expectancy of three months or less. The stepped-wedge cluster design, where the clusters are the different study sites, involves sequential crossover of clusters from control to intervention until all clusters are exposed. In total, seven sites (4 hospitals, 2 general practices and 1 hospice from the Netherlands) will participate in this study. During the control period, patients will receive ‘care as usual’. During the intervention period, CDSS-OPTIMED will be activated. CDSS-OPTIMED is a validated software program that analyses the use of medication based on a specific set of clinical rules for patients with a limited life expectancy. The software program will provide the attending physicians with weekly personalized medication recommendations. The primary outcome of this study is patients’ quality of life two weeks after baseline assessment as measured by the EORTC QLQ-C15-PAL questionnaire, quality of life question.Discussion: This will be the first study investigating the effect of weekly personalized medication recommendations to attending physicians on the quality of life of patients with a limited life expectancy. We hypothesize that the CDSS-OPTIMED intervention could lead to improved quality of life in patients with a life expectancy of three months or less. Trial registration: This trial is registered at ClinicalTrials.gov (NCT05351281, Registration Date: April 11, 2022).</p
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