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