10,018 research outputs found
Quantal Density Functional Theory of Degenerate States
The treatment of degenerate states within Kohn-Sham density functional theory
(KS-DFT) is a problem of longstanding interest. We propose a solution to this
mapping from the interacting degenerate system to that of the noninteracting
fermion model whereby the equivalent density and energy are obtained via the
unifying physical framework of quantal density functional theory (Q-DFT). We
describe the Q-DFT of \textit{both} ground and excited degenerate states, and
for the cases of \textit{both} pure state and ensemble v-representable
densities. This then further provides a rigorous physical interpretation of the
density and bidensity energy functionals, and of their functional derivatives,
of the corresponding KS-DFT. We conclude with examples of the mappings within
Q-DFT.Comment: 10 pages. minor changes made. to appear in PR
Hysteretic resistance spikes in quantum Hall ferromagnets without domains
We use spin-density-functional theory to study recently reported hysteretic
magnetoresistance \rho_{xx} spikes in Mn-based 2D electron gases
[Jaroszy\'{n}ski et al. Phys. Rev. Lett. (2002)]. We find hysteresis loops in
our calculated Landau fan diagrams and total energies signaling
quantum-Hall-ferromagnet phase transitions. Spin-dependent exchange-correlation
effects are crucial to stabilize the relevant magnetic phases arising from
distinct symmetry-broken excited- and ground-state solutions of the Kohn-Sham
equations. Besides hysteretic spikes in \rho_{xx}, we predict hysteretic dips
in the Hall resistance \rho_{xy}. Our theory, without domain walls,
satisfactorily explains the recent data.Comment: 4 pages, 4 figures, published version (some changes to the text; same
figures as in v1
Quantum-Dot Cellular Automata using Buried Dopants
The use of buried dopants to construct quantum-dot cellular automata is
investigated as an alternative to conventional electronic devices for
information transport and elementary computation. This provides a limit in
terms of miniaturisation for this type of system as each potential well is
formed by a single dopant atom. As an example, phosphorous donors in silicon
are found to have good energy level separation with incoherent switching times
of the order of microseconds. However, we also illustrate the possibility of
ultra-fast quantum coherent switching via adiabatic evolution. The switching
speeds are numerically calculated and found to be 10's of picoseconds or less
for a single cell. The effect of decoherence is also simulated in the form of a
dephasing process and limits are estimated for operation with finite dephasing.
The advantages and limitations of this scheme over the more conventional
quantum-dot based scheme are discussed. The use of a buried donor cellular
automata system is also discussed as an architecture for testing several
aspects of buried donor based quantum computing schemes.Comment: Minor changes in response to referees comments. Improved section on
scaling and added plot of incoherent switching time
Edge Electron Gas
The uniform electron gas, the traditional starting point for density-based
many-body theories of inhomogeneous systems, is inappropriate near electronic
edges. In its place we put forward the appropriate concept of the edge electron
gas.Comment: 4 pages RevTex with 7 ps-figures included. Minor changes in
title,text and figure
Deformation of the Fermi surface in the extended Hubbard model
The deformation of the Fermi surface induced by Coulomb interactions is
investigated in the t-t'-Hubbard model. The interplay of the local U and
extended V interactions is analyzed. It is found that exchange interactions V
enhance small anisotropies producing deformations of the Fermi surface which
break the point group symmetry of the square lattice at the Van Hove filling.
This Pomeranchuck instability competes with ferromagnetism and is suppressed at
a critical value of U(V). The interaction V renormalizes the t' parameter to
smaller values what favours nesting. It also induces changes on the topology of
the Fermi surface which can go from hole to electron-like what may explain
recent ARPES experiments.Comment: 5 pages, 4 ps figure
An HMM-based Comparative Genomic Framework for Detecting Introgression in Eukaryotes
One outcome of interspecific hybridization and subsequent effects of
evolutionary forces is introgression, which is the integration of genetic
material from one species into the genome of an individual in another species.
The evolution of several groups of eukaryotic species has involved
hybridization, and cases of adaptation through introgression have been already
established. In this work, we report on a new comparative genomic framework for
detecting introgression in genomes, called PhyloNet-HMM, which combines
phylogenetic networks, that capture reticulate evolutionary relationships among
genomes, with hidden Markov models (HMMs), that capture dependencies within
genomes. A novel aspect of our work is that it also accounts for incomplete
lineage sorting and dependence across loci.
Application of our model to variation data from chromosome 7 in the mouse
(Mus musculus domesticus) genome detects a recently reported adaptive
introgression event involving the rodent poison resistance gene Vkorc1, in
addition to other newly detected introgression regions. Based on our analysis,
it is estimated that about 12% of all sites withinchromosome 7 are of
introgressive origin (these cover about 18 Mbp of chromosome 7, and over 300
genes). Further, our model detects no introgression in two negative control
data sets. Our work provides a powerful framework for systematic analysis of
introgression while simultaneously accounting for dependence across sites,
point mutations, recombination, and ancestral polymorphism
Why one-size-fits-all vaso-modulatory interventions fail to control glioma invasion: in silico insights
There is an ongoing debate on the therapeutic potential of vaso-modulatory
interventions against glioma invasion. Prominent vasculature-targeting
therapies involve functional tumour-associated blood vessel deterioration and
normalisation. The former aims at tumour infarction and nutrient deprivation
medi- ated by vascular targeting agents that induce occlusion/collapse of
tumour blood vessels. In contrast, the therapeutic intention of normalising the
abnormal structure and function of tumour vascular net- works, e.g. via
alleviating stress-induced vaso-occlusion, is to improve chemo-, immuno- and
radiation therapy efficacy. Although both strategies have shown therapeutic
potential, it remains unclear why they often fail to control glioma invasion
into the surrounding healthy brain tissue. To shed light on this issue, we
propose a mathematical model of glioma invasion focusing on the interplay
between the mi- gration/proliferation dichotomy (Go-or-Grow) of glioma cells
and modulations of the functional tumour vasculature. Vaso-modulatory
interventions are modelled by varying the degree of vaso-occlusion. We
discovered the existence of a critical cell proliferation/diffusion ratio that
separates glioma invasion re- sponses to vaso-modulatory interventions into two
distinct regimes. While for tumours, belonging to one regime, vascular
modulations reduce the tumour front speed and increase the infiltration width,
for those in the other regime the invasion speed increases and infiltration
width decreases. We show how these in silico findings can be used to guide
individualised approaches of vaso-modulatory treatment strategies and thereby
improve success rates
Spin hydrodynamics in the S = 1/2 anisotropic Heisenberg chain
We study the finite-temperature dynamical spin susceptibility of the
one-dimensional (generalized) anisotropic Heisenberg model within the
hydrodynamic regime of small wave vectors and frequencies. Numerical results
are analyzed using the memory function formalism with the central quantity
being the spin-current decay rate gamma(q,omega). It is shown that in a generic
nonintegrable model the decay rate is finite in the hydrodynamic limit,
consistent with normal spin diffusion modes. On the other hand, in the gapless
integrable model within the XY regime of anisotropy Delta < 1 the behavior is
anomalous with vanishing gamma(q,omega=0) proportional to |q|, in agreement
with dissipationless uniform transport. Furthermore, in the integrable system
the finite-temperature q = 0 dynamical conductivity sigma(q=0,omega) reveals
besides the dissipationless component a regular part with vanishing
sigma_{reg}(q=0,omega to 0) to 0
Time Dependent Floquet Theory and Absence of an Adiabatic Limit
Quantum systems subject to time periodic fields of finite amplitude, lambda,
have conventionally been handled either by low order perturbation theory, for
lambda not too large, or by exact diagonalization within a finite basis of N
states. An adiabatic limit, as lambda is switched on arbitrarily slowly, has
been assumed. But the validity of these procedures seems questionable in view
of the fact that, as N goes to infinity, the quasienergy spectrum becomes
dense, and numerical calculations show an increasing number of weakly avoided
crossings (related in perturbation theory to high order resonances). This paper
deals with the highly non-trivial behavior of the solutions in this limit. The
Floquet states, and the associated quasienergies, become highly irregular
functions of the amplitude, lambda. The mathematical radii of convergence of
perturbation theory in lambda approach zero. There is no adiabatic limit of the
wave functions when lambda is turned on arbitrarily slowly. However, the
quasienergy becomes independent of time in this limit. We introduce a
modification of the adiabatic theorem. We explain why, in spite of the
pervasive pathologies of the Floquet states in the limit N goes to infinity,
the conventional approaches are appropriate in almost all physically
interesting situations.Comment: 13 pages, Latex, plus 2 Postscript figure
Theory of valley-orbit coupling in a Si/SiGe quantum dot
Electron states are studied for quantum dots in a strained Si quantum well,
taking into account both valley and orbital physics. Realistic geometries are
considered, including circular and elliptical dot shapes, parallel and
perpendicular magnetic fields, and (most importantly for valley coupling) the
small local tilt of the quantum well interface away from the crystallographic
axes. In absence of a tilt, valley splitting occurs only between pairs of
states with the same orbital quantum numbers. However, tilting is ubiquitous in
conventional silicon heterostructures, leading to valley-orbit coupling. In
this context, "valley splitting" is no longer a well defined concept, and the
quantity of merit for qubit applications becomes the ground state gap. For
typical dots used as qubits, a rich energy spectrum emerges, as a function of
magnetic field, tilt angle, and orbital quantum number. Numerical and
analytical solutions are obtained for the ground state gap and for the mixing
fraction between the ground and excited states. This mixing can lead to valley
scattering, decoherence, and leakage for Si spin qubits.Comment: 18 pages, including 4 figure
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