892 research outputs found
New Algebraic Formulation of Density Functional Calculation
This article addresses a fundamental problem faced by the ab initio
community: the lack of an effective formalism for the rapid exploration and
exchange of new methods. To rectify this, we introduce a novel, basis-set
independent, matrix-based formulation of generalized density functional
theories which reduces the development, implementation, and dissemination of
new ab initio techniques to the derivation and transcription of a few lines of
algebra. This new framework enables us to concisely demystify the inner
workings of fully functional, highly efficient modern ab initio codes and to
give complete instructions for the construction of such for calculations
employing arbitrary basis sets. Within this framework, we also discuss in full
detail a variety of leading-edge ab initio techniques, minimization algorithms,
and highly efficient computational kernels for use with scalar as well as
shared and distributed-memory supercomputer architectures
New Physics of the Partial Dislocation in Silicon Revealed through {\em Ab Initio} Calculation
Based on {\em ab initio} calculation, we propose a new structure for the
fundamental excitation of the reconstructed 30 partial dislocation in
silicon. This soliton has a rare structure involving a five-fold coordinated
atom near the dislocation core. The unique electronic structure of this defect
is consistent with the electron spin resonance signature of the hitherto
enigmatic thermally stable R center of plastically deformed silicon. We present
the first {\em ab initio} determination of the free energy of the soliton,
which is also in agreement with the experimental observation. This
identification suggests the possibility of an experimental determination of the
density of solitons, a key defect in understanding the plastic flow of the
material.Comment: 6 pages, 5 postscript figure
A First-Principles Study of the Electronic Reconstructions of LaAlO3/SrTiO3 Heterointerfaces and Their Variants
We present a first-principles study of the electronic structures and
properties of ideal (atomically sharp) LaAlO3/SrTiO3 (001) heterointerfaces and
their variants such as a new class of quantum well systems. We demonstrate the
insulating-to-metallic transition as a function of the LaAlO3 film thickness in
these systems. After the phase transition, we find that conduction electrons
are bound to the n-type interface while holes diffuse away from the p-type
interface, and we explain this asymmetry in terms of a large hopping matrix
element that is unique to the n-type interface. We build a tight-binding model
based on these hopping matrix elements to illustrate how the conduction
electron gas is bound to the n-type interface. Based on the `polar catastrophe'
mechanism, we propose a new class of quantum wells at which we can manually
control the spatial extent of the conduction electron gas. In addition, we
develop a continuous model to unify the LaAlO3/SrTiO3 interfaces and quantum
wells and predict the thickness dependence of sheet carrier densities of these
systems. Finally, we study the external field effect on both LaAlO3/SrTiO3
interfaces and quantum well systems. Our systematic study of the electronic
reconstruction of LaAlO3/SrTiO3 interfaces may serve as a guide to engineering
transition metal oxide heterointerfaces.Comment: 50 pages, 18 figures and 4 table
V-06.02: Laparoscopic radical cystoprostatic adenectomy
Introduction: We hereby present a new
laparoscopic prostate-preserving cystectomy
technique that aims at reducing sexual dysfunction
and urinary incontinence in comparison
with the conventional technique of
laparoscopic radical cystoprostatectom
Graph Concatenation for Quantum Codes
Graphs are closely related to quantum error-correcting codes: every
stabilizer code is locally equivalent to a graph code, and every codeword
stabilized code can be described by a graph and a classical code. For the
construction of good quantum codes of relatively large block length,
concatenated quantum codes and their generalizations play an important role. We
develop a systematic method for constructing concatenated quantum codes based
on "graph concatenation", where graphs representing the inner and outer codes
are concatenated via a simple graph operation called "generalized local
complementation." Our method applies to both binary and non-binary concatenated
quantum codes as well as their generalizations.Comment: 26 pages, 12 figures. Figures of concatenated [[5,1,3]] and [[7,1,3]]
are added. Submitted to JM
Preparedness planning for pandemic influenza among large US maternity hospitals
The objective of this investigation was to determine the state of pandemic influenza preparedness and to delineate commonly reported challenges among a sample of larger US national maternity hospitals. This was done given the recent emphasis on hospital disaster planning and the disproportionate morbidity and mortality that pregnant women have suffered in previous influenza pandemics. An internet-based survey was sent to all 12 members of the Council of Women's and Infants’ Specialty Hospitals. Questions addressed hospital demographics and overall pandemic preparedness planning, including presence of a pandemic planning committee and the existence of written plans addressing communications, surge capacity, degradation of services, and advance supply planning. Nine of 12 (75%) hospitals responded. All had active pandemic planning committees with identified leadership. The majority (78%) had written formal plans regarding back-up communications, surge/overflow capacity, and degradation of services. However, fewer (44%) reported having written plans in place regarding supply-line/stockpiling of resources. The most common challenges noted were staff and supply coordination, ethical distribution of limited medical resources, and coordination with government agencies. In conclusion, the majority of the Council of Women's and Infants’ Specialty Hospitals maternity hospitals have preliminary infrastructure for pandemic influenza planning, but many challenges exist to optimize maternal and fetal outcomes during the next influenza pandemic
Qudit versions of the qubit "pi-over-eight" gate
When visualised as an operation on the Bloch sphere, the qubit
"pi-over-eight" gate corresponds to one-eighth of a complete rotation about the
vertical axis. This simple gate often plays an important role in quantum
information theory, typically in situations for which Pauli and Clifford gates
are insufficient. Most notably, when it supplements the set of Clifford gates
then universal quantum computation can be achieved. The "pi-over-eight" gate is
the simplest example of an operation from the third level of the Clifford
hierarchy (i.e., it maps Pauli operations to Clifford operations under
conjugation). Here we derive explicit expressions for all qudit (d-level, where
d is prime) versions of this gate and analyze the resulting group structure
that is generated by these diagonal gates. This group structure differs
depending on whether the dimensionality of the qudit is two, three or greater
than three. We then discuss the geometrical relationship of these gates (and
associated states) with respect to Clifford gates and stabilizer states. We
present evidence that these gates are maximally robust to depolarizing and
phase damping noise, in complete analogy with the qubit case. Motivated by this
and other similarities we conjecture that these gates could be useful for the
task of qudit magic-state distillation and, by extension, fault-tolerant
quantum computing. Very recent, independent work by Campbell, Anwar and Browne
confirms the correctness of this intuition, and we build upon their work to
characterize noise regimes for which noisy implementations of these gates can
(or provably cannot) supplement Clifford gates to enable universal quantum
computation.Comment: Version 2 changed to reflect improved distillation routines in
arXiv:1205.3104v2. Minor typos fixed. 12 Pages,2 Figures,3 Table
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