99 research outputs found
Ab initio calculations of the hydrogen bond
Recent x-ray Compton scattering experiments in ice have provided useful
information about the quantum nature of the interaction between HO
monomers. The hydrogen bond is characterized by a certain amount of charge
transfer which could be determined in a Compton experiment. We use ab-initio
simulations to investigate the hydrogen bond in HO structures by
calculating the Compton profile and related quantities in three different
systems, namely the water dimer, a cluster containing 12 water molecules and
the ice crystal. We show how to extract estimates of the charge transfer from
the Compton profiles.Comment: 16 pages, 7 figures, to appear in Phys. Rev.
Is manganese-doped diamond a ferromagnetic semiconductor?
We use density-functional theoretical methods to examine the recent
prediction, based on a mean-field solution of the Zener model, that diamond
doped by Mn (with spin S=5/2) would be a dilute magnetic semiconductor that
remains ferromagnetic well above room temperature. Our findings suggest this to
be unlikely, for four reasons: (1) substitutional Mn in diamond has a low-spin
S=1/2 ground state; (2) the substitutional site is energetically unfavorable
relative to the much larger "divacancy" site; 3) Mn in the divacancy site is an
acceptor, but with only hyperdeep levels, and hence the holes are likely to
remain localized; (4) the calculated Heisenberg couplings between Mn in nearby
divacancy sites are two orders of magnitude smaller than for substitutional Mn
in germanium.Comment: 5 pages, 5 figure
Testing one-body density functionals on a solvable model
There are several physically motivated density matrix functionals in the
literature, built from the knowledge of the natural orbitals and the occupation
numbers of the one-body reduced density matrix. With the help of the equivalent
phase-space formalism, we thoroughly test some of the most popular of those
functionals on a completely solvable model.Comment: Latex, 16 pages, 4 figure
A quantum Monte Carlo study of the one-dimensional ionic Hubbard model
Quantum Monte Carlo methods are used to study a quantum phase transition in a
1D Hubbard model with a staggered ionic potential (D). Using recently
formulated methods, the electronic polarization and localization are determined
directly from the correlated ground state wavefunction and compared to results
of previous work using exact diagonalization and Hartree-Fock. We find that the
model undergoes a thermodynamic transition from a band insulator (BI) to a
broken-symmetry bond ordered (BO) phase as the ratio of U/D is increased. Since
it is known that at D = 0 the usual Hubbard model is a Mott insulator (MI) with
no long-range order, we have searched for a second transition to this state by
(i) increasing U at fixed ionic potential (D) and (ii) decreasing D at fixed U.
We find no transition from the BO to MI state, and we propose that the MI state
in 1D is unstable to bond ordering under the addition of any finite ionic
potential. In real 1D systems the symmetric MI phase is never stable and the
transition is from a symmetric BI phase to a dimerized BO phase, with a
metallic point at the transition
Reply to editorial and commentaries on Steele, Al-Mufti, Augustyn, Chandrajith, Coghlan, Coulson et al. (2018) "Cause of Cambrian explosion - Terrestrial or cosmic?"
No abstract availabl
First Sagittarius A* Event Horizon Telescope results. I. The shadow of the supermassive black hole in the center of the Milky Way
Galaxie
Convalescent plasma in patients admitted to hospital with COVID-19 (RECOVERY): a randomised controlled, open-label, platform trial
Background:
Many patients with COVID-19 have been treated with plasma containing anti-SARS-CoV-2 antibodies. We aimed to evaluate the safety and efficacy of convalescent plasma therapy in patients admitted to hospital with COVID-19.
Methods:
This randomised, controlled, open-label, platform trial (Randomised Evaluation of COVID-19 Therapy [RECOVERY]) is assessing several possible treatments in patients hospitalised with COVID-19 in the UK. The trial is underway at 177 NHS hospitals from across the UK. Eligible and consenting patients were randomly assigned (1:1) to receive either usual care alone (usual care group) or usual care plus high-titre convalescent plasma (convalescent plasma group). The primary outcome was 28-day mortality, analysed on an intention-to-treat basis. The trial is registered with ISRCTN, 50189673, and ClinicalTrials.gov, NCT04381936.
Findings:
Between May 28, 2020, and Jan 15, 2021, 11558 (71%) of 16287 patients enrolled in RECOVERY were eligible to receive convalescent plasma and were assigned to either the convalescent plasma group or the usual care group. There was no significant difference in 28-day mortality between the two groups: 1399 (24%) of 5795 patients in the convalescent plasma group and 1408 (24%) of 5763 patients in the usual care group died within 28 days (rate ratio 1·00, 95% CI 0·93–1·07; p=0·95). The 28-day mortality rate ratio was similar in all prespecified subgroups of patients, including in those patients without detectable SARS-CoV-2 antibodies at randomisation. Allocation to convalescent plasma had no significant effect on the proportion of patients discharged from hospital within 28 days (3832 [66%] patients in the convalescent plasma group vs 3822 [66%] patients in the usual care group; rate ratio 0·99, 95% CI 0·94–1·03; p=0·57). Among those not on invasive mechanical ventilation at randomisation, there was no significant difference in the proportion of patients meeting the composite endpoint of progression to invasive mechanical ventilation or death (1568 [29%] of 5493 patients in the convalescent plasma group vs 1568 [29%] of 5448 patients in the usual care group; rate ratio 0·99, 95% CI 0·93–1·05; p=0·79).
Interpretation:
In patients hospitalised with COVID-19, high-titre convalescent plasma did not improve survival or other prespecified clinical outcomes.
Funding:
UK Research and Innovation (Medical Research Council) and National Institute of Health Research
- …