406 research outputs found
Direct Minimization Generating Electronic States with Proper Occupation Numbers
We carry out the direct minimization of the energy functional proposed by
Mauri, Galli and Car to derive the correct self-consistent ground state with
fractional occupation numbers for a system degenerating at the Fermi level. As
a consequence, this approach enables us to determine the electronic structure
of metallic systems to a high degree of accuracy without the aid of level
broadening of the Fermi-distribution function. The efficiency of the method is
illustrated by calculating the ground-state energy of C and Si
molecules and the W(110) surface to which a tungsten adatom is adsorbed.Comment: 4 pages, 4 figure
One-way multigrid method in electronic structure calculations
We propose a simple and efficient one-way multigrid method for
self-consistent electronic structure calculations based on iterative
diagonalization. Total energy calculations are performed on several different
levels of grids starting from the coarsest grid, with wave functions
transferred to each finer level. The only changes compared to a single grid
calculation are interpolation and orthonormalization steps outside the original
total energy calculation and required only for transferring between grids. This
feature results in a minimal amount of code change, and enables us to employ a
sophisticated interpolation method and noninteger ratio of grid spacings.
Calculations employing a preconditioned conjugate gradient method are presented
for two examples, a quantum dot and a charged molecular system. Use of three
grid levels with grid spacings 2h, 1.5h, and h decreases the computer time by
about a factor of 5 compared to single level calculations.Comment: 10 pages, 2 figures, to appear in Phys. Rev. B, Rapid Communication
Kohn Anomalies in Superconductors
I present the detailed behavior of phonon dispersion curves near momenta
which span the electronic Fermi sea in a superconductor. I demonstrate that an
anomaly, similar to the metallic Kohn anomaly, exists in a superconductor's
dispersion curves when the frequency of the phonon spanning the Fermi sea
exceeds twice the superconducting energy gap. This anomaly occurs at
approximately the same momentum but is {\it stronger} than the normal-state
Kohn anomaly. It also survives at finite temperature, unlike the metallic
anomaly. Determination of Fermi surface diameters from the location of these
anomalies, therefore, may be more successful in the superconducting phase than
in the normal state. However, the superconductor's anomaly fades rapidly with
increased phonon frequency and becomes unobservable when the phonon frequency
greatly exceeds the gap. This constraint makes these anomalies useful only in
high-temperature superconductors such as .Comment: 18 pages (revtex) + 11 figures (upon request), NSF-ITP-93-7
Electron correlation in the Si(100) surface
Motivated by the controversy between quantum chemists and solid-state
physicists, and by recent experimental results, spin-polarized
density-functional (DFT) calculations are used to probe electron correlation in
the Si(100) reconstructed surface. The ground state displays antiferromagnetic
spin polarization for low dimer inclinations indicating, not magnetic order,
but the importance of Mott-like correlations among dangling bonds. The lowest
energy corresponds to a higher dimer inclination with no spin. DFT energies,
however, should be taken with caution here. Our results together with
quantum-chemical findings suggest dimers with highly correlated electrons that
tend to buckle due to interactions with other dimers.Comment: 5 pages, 1 eps figure, 1 table; RevTeX v3.1. To appear in Surface
Science (proceedings of the European Conference On Surface Science, ECOSS-19,
Madrid, Sept. 5-8, 2000
DFT calculation of the intermolecular exchange interaction in the magnetic Mn dimer
The dimeric form of the single-molecule magnet
[MnOCl(OCEt)(py)] recently revealed interesting
phenomena: no quantum tunneling at zero field and tunneling before magnetic
field reversal. This is attributed to substantial antiferromagnetic exchange
interaction between different monomers. The intermolecular exchange
interaction, electronic structure and magnetic properties of this molecular
magnet are calculated using density-functional theory within
generalized-gradient approximation. Calculations are in good agreement with
experiment.Comment: 4 page
Towards a Linear-Scaling DFT Technique: The Density Matrix Approach
A recently proposed linear-scaling scheme for density-functional
pseudopotential calculations is described in detail. The method is based on a
formulation of density functional theory in which the ground state energy is
determined by minimization with respect to the density matrix, subject to the
condition that the eigenvalues of the latter lie in the range [0,1].
Linear-scaling behavior is achieved by requiring that the density matrix should
vanish when the separation of its arguments exceeds a chosen cutoff. The
limitation on the eigenvalue range is imposed by the method of Li, Nunes and
Vanderbilt. The scheme is implemented by calculating all terms in the energy on
a uniform real-space grid, and minimization is performed using the
conjugate-gradient method. Tests on a 512-atom Si system show that the total
energy converges rapidly as the range of the density matrix is increased. A
discussion of the relation between the present method and other linear-scaling
methods is given, and some problems that still require solution are indicated.Comment: REVTeX file, 27 pages with 4 uuencoded postscript figure
Transformation elastodynamics and active exterior acoustic cloaking
This chapter consists of three parts. In the first part we recall the
elastodynamic equations under coordinate transformations. The idea is to use
coordinate transformations to manipulate waves propagating in an elastic
material. Then we study the effect of transformations on a mass-spring network
model. The transformed networks can be realized with "torque springs", which
are introduced here and are springs with a force proportional to the
displacement in a direction other than the direction of the spring terminals.
Possible homogenizations of the transformed networks are presented, with
potential applications to cloaking. In the second and third parts we present
cloaking methods that are based on cancelling an incident field using active
devices which are exterior to the cloaked region and that do not generate
significant fields far away from the devices. In the second part, the exterior
cloaking problem for the Laplace equation is reformulated as the problem of
polynomial approximation of analytic functions. An explicit solution is given
that allows to cloak larger objects at a fixed distance from the cloaking
device, compared to previous explicit solutions. In the third part we consider
the active exterior cloaking problem for the Helmholtz equation in 3D. Our
method uses the Green's formula and an addition theorem for spherical outgoing
waves to design devices that mimic the effect of the single and double layer
potentials in Green's formula.Comment: Submitted as a chapter for the volume "Acoustic metamaterials:
Negative refraction, imaging, lensing and cloaking", Craster and Guenneau
ed., Springe
Real-space local polynomial basis for solid-state electronic-structure calculations: A finite-element approach
We present an approach to solid-state electronic-structure calculations based
on the finite-element method. In this method, the basis functions are strictly
local, piecewise polynomials. Because the basis is composed of polynomials, the
method is completely general and its convergence can be controlled
systematically. Because the basis functions are strictly local in real space,
the method allows for variable resolution in real space; produces sparse,
structured matrices, enabling the effective use of iterative solution methods;
and is well suited to parallel implementation. The method thus combines the
significant advantages of both real-space-grid and basis-oriented approaches
and so promises to be particularly well suited for large, accurate ab initio
calculations. We develop the theory of our approach in detail, discuss
advantages and disadvantages, and report initial results, including the first
fully three-dimensional electronic band structures calculated by the method.Comment: replacement: single spaced, included figures, added journal referenc
Domain-swapped T cell receptors improve the safety of TCR gene therapy
T cells engineered to express a tumor-specific {alpha}{beta} T cell receptor (TCR) mediate anti-tumor immunity. However, mispairing of the therapeutic {alpha}{beta} chains with endogenous {alpha}{beta} chains reduces therapeutic TCR surface expression and generates self-reactive TCRs. We report a general strategy to prevent TCR mispairing: swapping constant domains between the {alpha} and {beta} chains of a therapeutic TCR. When paired, domain-swapped (ds)TCRs assemble with CD3, express on the cell surface, and mediate antigen-specific T cell responses. By contrast, dsTCR chains mispaired with endogenous chains cannot properly assemble with CD3 or signal, preventing autoimmunity. We validate this approach in cell-based assays and in a mouse model of TCR gene transfer-induced graft-versus-host disease. We also validate a related approach whereby replacement of {alpha}{beta} TCR domains with corresponding {gamma}{delta} TCR domains yields a functional TCR that does not mispair. This work enables the design of safer TCR gene therapies for cancer immunotherapy
A Real-Space Full Multigrid study of the fragmentation of Li11+ clusters
We have studied the fragmentation of Li11+ clusters into the two
experimentally observed products (Li9+,Li2) and (Li10+,Li) The ground state
structures for the two fragmentation channels are found by Molecular Dynamics
Simulated Annealing in the framework of Local Density Functional theory.
Energetics considerations suggest that the fragmentation process is dominated
by non-equilibrium processes. We use a real-space approach to solve the
Kohn-Sham problem, where the Laplacian operator is discretized according to the
Mehrstellen scheme, and take advantage of a Full MultiGrid (FMG) strategy to
accelerate convergence. When applied to isolated clusters we find our FMG
method to be more efficient than state-of-the-art plane wave calculations.Comment: 9 pages + 6 Figures (in gzipped tar file
- …