389 research outputs found
Canonical density matrix perturbation theory
Density matrix perturbation theory [Niklasson and Challacombe, Phys. Rev.
Lett. 92, 193001 (2004)] is generalized to canonical (NVT) free energy
ensembles in tight-binding, Hartree-Fock or Kohn-Sham density functional
theory. The canonical density matrix perturbation theory can be used to
calculate temperature dependent response properties from the coupled perturbed
self-consistent field equations as in density functional perturbation theory.
The method is well suited to take advantage of sparse matrix algebra to achieve
linear scaling complexity in the computational cost as a function of system
size for sufficiently large non-metallic materials and metals at high
temperatures.Comment: 21 pages, 3 figure
Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules.
A detailed study of energy differences between the highest occupied and
lowest unoccupied molecular orbitals (HOMO-LUMO gaps) in protein systems and
water clusters is presented. Recent work questioning the applicability of
Kohn-Sham density-functional theory to proteins and large water clusters (E.
Rudberg, J. Phys.: Condens. Mat. 2012, 24, 072202) has demonstrated vanishing
HOMO-LUMO gaps for these systems, which is generally attributed to the
treatment of exchange in the functional used. The present work shows that the
vanishing gap is, in fact, an electrostatic artefact of the method used to
prepare the system. Practical solutions for ensuring the gap is maintained when
the system size is increased are demonstrated. This work has important
implications for the use of large-scale density-functional theory in
biomolecular systems, particularly in the simulation of photoemission, optical
absorption and electronic transport, all of which depend critically on
differences between energies of molecular orbitals.Comment: 13 pages, 4 figure
Relativistic diffusion processes and random walk models
The nonrelativistic standard model for a continuous, one-parameter diffusion
process in position space is the Wiener process. As well-known, the Gaussian
transition probability density function (PDF) of this process is in conflict
with special relativity, as it permits particles to propagate faster than the
speed of light. A frequently considered alternative is provided by the
telegraph equation, whose solutions avoid superluminal propagation speeds but
suffer from singular (non-continuous) diffusion fronts on the light cone, which
are unlikely to exist for massive particles. It is therefore advisable to
explore other alternatives as well. In this paper, a generalized Wiener process
is proposed that is continuous, avoids superluminal propagation, and reduces to
the standard Wiener process in the non-relativistic limit. The corresponding
relativistic diffusion propagator is obtained directly from the nonrelativistic
Wiener propagator, by rewriting the latter in terms of an integral over
actions. The resulting relativistic process is non-Markovian, in accordance
with the known fact that nontrivial continuous, relativistic Markov processes
in position space cannot exist. Hence, the proposed process defines a
consistent relativistic diffusion model for massive particles and provides a
viable alternative to the solutions of the telegraph equation.Comment: v3: final, shortened version to appear in Phys. Rev.
The next generation demand network in quick response systems:Intelligent products, packet switching and dynamic information
Diffusion in the special theory of relativity
The Markovian diffusion theory is generalized within the framework of the
special theory of relativity using a modification of the mathematical calculus
of diffusion on Riemannian manifolds (with definite metric) to describe
diffusion on Lorentzian manifolds with an indefinite metric. A generalized
Langevin equation in the fiber space of position, velocity and orthonormal
velocity frames is defined from which the generalized relativistic Kramers
equation in the phase space in external force fields is derived. The obtained
diffusion equation is invariant under Lorentz transformations and its
stationary solution is given by the J\"{u}ttner distribution. Besides a
non-stationary analytical solution is derived for the example of force-free
relativistic diffusion.Comment: 10 pages, 1 figur
Idiopathic osteonecrosis of the medial tibial plateau
Osteonecrosis of the medial tibial plateau is characterized by acute pain on the medial aspect of the knee. Progression can lead to articular collapse and requires early diagnosis and treatment. We studied seven patients affected of idiopathic osteonecrosis of the tibial plateau. The mean age was 62 years and the mean follow-up 42 months. We performed roentgenograms in all patients, bone scans in three patients and magnetic resonance image (MRI) in five. MRI shows T1-weighted low-intensity signal and T2-weighted high-intensity signal with a surrounding area of intermediate low-intensity signal. An increased focal uptake was seen at bone scan. Histological findings showed necrotic bone with empty lacunae. Surgical treatment consisted of tibial subchondral drilling in four patients-two of them by failure of conservative treatment, and a total knee arthroplasty in other two. One patient had a satisfactory evolution with conservative treatment. Idiopathic osteonecrosis of the tibial plateau must be considered in elderly patients with knee pain over the medial tibial plateau. At early stages, decompression with tibial drilling must be considered. This procedure allows a prompt and effective relief of symptom
O(N) methods in electronic structure calculations
Linear scaling methods, or O(N) methods, have computational and memory
requirements which scale linearly with the number of atoms in the system, N, in
contrast to standard approaches which scale with the cube of the number of
atoms. These methods, which rely on the short-ranged nature of electronic
structure, will allow accurate, ab initio simulations of systems of
unprecedented size. The theory behind the locality of electronic structure is
described and related to physical properties of systems to be modelled, along
with a survey of recent developments in real-space methods which are important
for efficient use of high performance computers. The linear scaling methods
proposed to date can be divided into seven different areas, and the
applicability, efficiency and advantages of the methods proposed in these areas
is then discussed. The applications of linear scaling methods, as well as the
implementations available as computer programs, are considered. Finally, the
prospects for and the challenges facing linear scaling methods are discussed.Comment: 85 pages, 15 figures, 488 references. Resubmitted to Rep. Prog. Phys
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Towards Graphene Nanoribbon-based Electronics
The successful fabrication of single layer graphene has greatly stimulated
the progress of the research on graphene. In this article, focusing on the
basic electronic and transport properties of graphene nanoribbons (GNRs), we
review the recent progress of experimental fabrication of GNRs, and the
theoretical and experimental investigations of physical properties and device
applications of GNRs. We also briefly discuss the research efforts on the spin
polarization of GNRs in relation to the edge states.Comment: 9pages,10figure
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Purification and functional characterisation of rhiminopeptidase A, a novel aminopeptidase from the venom of Bitis gabonica rhinoceros
This study describes the discovery and characterisation of a novel aminopeptidase A from the venom of B. g. rhinoceros and highlights its potential biological importance. Similar to mammalian aminopeptidases, rhiminopeptidase A might be capable of playing roles in altering the blood pressure and brain function of victims. Furthermore, it could have additional effects on the biological functions of other host proteins by cleaving their N-terminal amino acids. This study points towards the importance of complete analysis of individual components of snake venom in order to develop effective therapies for snake bites
Maternal but Not Paternal Association of Ambulatory Blood Pressure With Albumin Excretion in Young Offspring With Type 1 Diabetes
OBJECTIVE: Familial predisposition to hypertension has been associated with the development of diabetic nephropathy in adults, but there are limited data in adolescents. Our aim was to assess whether parental ambulatory blood pressure (ABP) was associated with ABP and albumin excretion in young offspring with type 1 diabetes. RESEARCH DESIGN AND METHODS: Twenty-four-hour ABP monitoring was performed in 509 young offspring (mean +/- SD age 15.8 +/- 2.3 years) with type 1 diabetes, 311 fathers, and 444 mothers. Systolic (SBP) and diastolic blood pressure (DBP) measurements during 24 h, daytime, and nighttime were calculated. Three early morning urinary albumin-to-creatinine ratios (ACRs), A1C, and anthropometric parameters were available for the offspring. RESULTS: All paternal ABP parameters, except for nighttime SBP, were independently related to the offspring's ABP (24-h SBP beta = 0.18, 24-h DBP beta = 0.22, daytime SBP beta = 0.25, daytime DBP beta = 0.23, and nighttime DBP beta = 0.18; all P < 0.01). Maternal 24-h DBP (beta = 0.19, P = 0.004), daytime DBP (beta = 0.09, P = 0.04), and nighttime SBP (beta = 0.24 P = 0.001) were related to the corresponding ABP parameter in the offspring. Significant associations were found between the offspring's logACR and maternal ABP. The association with 24-h DBP (beta = 0.16, P = 0.02), daytime DBP (beta = 0.16 P = 0.02), and nighttime DBP (beta = 0.15 P = 0.03) persisted even after adjustment for the offspring's ABP. Mothers of offspring with microalbuminuria had higher ABP than mothers of offspring without microalbuminuria (all P < 0.05). CONCLUSIONS: In this cohort, parental ABP significantly influenced offspring blood pressure, therefore confirming familial influences on this trait. In addition, maternal ABP, particularly DBP, was closely related to ACR in the offspring, suggesting a dominant effect of maternal genes or an effect of the intrauterine environment on microalbuminuria risk
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