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 H$_2$O 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 H$_2$O 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

Majorana: from atomic and molecular, to nuclear physics

In the centennial of Ettore Majorana's birth (1906-1938?), we re-examine some aspects of his fundamental scientific production in atomic and molecular physics, including a not well known short communication. There, Majorana critically discusses Fermi's solution of the celebrated Thomas-Fermi equation for electron screening in atoms and positive ions. We argue that some of Majorana's seminal contributions in molecular physics already prelude to the idea of exchange interactions (or Heisenberg-Majorana forces) in his later workson theoretical nuclear physics. In all his papers, he tended to emphasize the symmetries at the basis of a physical problem, as well as the limitations, rather than the advantages, of the approximations of the method employed.Comment: to appear in Found. Phy

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

Reply to commentary by R Duggleby (2019)

Duggleby (2018) has made a numerical analysis of some aspects of the wide range of phenomena we reviewed in Steele et al. (2018) and asserted " .that panspermia as proposed by Steele et al. (2018) is extremely implausible.” It seems to us that Duggleby has based his viewpoint on a quite narrow and specific model of Panspermia which he supposes to be active in the cosmos. Here we address both his conclusions and his numerical analysis. Our response therefore will be at two levels, his specific analysis and his general conclusions. In the specific section below we show that while Duggleby's numerical analysis appears in part correct it is, in the final analysis, quite irrelevant to Cosmic Panspermia. In the general response which follows we address his unsupported conclusion throughout his critique, namely that … " none of the examples mentioned by Steele et al. (2018) is decisive enough to allow no other explanation.

Risk profiles and one-year outcomes of patients with newly diagnosed atrial fibrillation in India: Insights from the GARFIELD-AF Registry.

BACKGROUND: The Global Anticoagulant Registry in the FIELD-Atrial Fibrillation (GARFIELD-AF) is an ongoing prospective noninterventional registry, which is providing important information on the baseline characteristics, treatment patterns, and 1-year outcomes in patients with newly diagnosed non-valvular atrial fibrillation (NVAF). This report describes data from Indian patients recruited in this registry. METHODS AND RESULTS: A total of 52,014 patients with newly diagnosed AF were enrolled globally; of these, 1388 patients were recruited from 26 sites within India (2012-2016). In India, the mean age was 65.8 years at diagnosis of NVAF. Hypertension was the most prevalent risk factor for AF, present in 68.5% of patients from India and in 76.3% of patients globally (P < 0.001). Diabetes and coronary artery disease (CAD) were prevalent in 36.2% and 28.1% of patients as compared with global prevalence of 22.2% and 21.6%, respectively (P < 0.001 for both). Antiplatelet therapy was the most common antithrombotic treatment in India. With increasing stroke risk, however, patients were more likely to receive oral anticoagulant therapy [mainly vitamin K antagonist (VKA)], but average international normalized ratio (INR) was lower among Indian patients [median INR value 1.6 (interquartile range {IQR}: 1.3-2.3) versus 2.3 (IQR 1.8-2.8) (P < 0.001)]. Compared with other countries, patients from India had markedly higher rates of all-cause mortality [7.68 per 100 person-years (95% confidence interval 6.32-9.35) vs 4.34 (4.16-4.53), P < 0.0001], while rates of stroke/systemic embolism and major bleeding were lower after 1 year of follow-up. CONCLUSION: Compared to previously published registries from India, the GARFIELD-AF registry describes clinical profiles and outcomes in Indian patients with AF of a different etiology. The registry data show that compared to the rest of the world, Indian AF patients are younger in age and have more diabetes and CAD. Patients with a higher stroke risk are more likely to receive anticoagulation therapy with VKA but are underdosed compared with the global average in the GARFIELD-AF. CLINICAL TRIAL REGISTRATION-URL: http://www.clinicaltrials.gov. Unique identifier: NCT01090362

First Sagittarius A* Event Horizon Telescope results. I. The shadow of the supermassive black hole in the center of the Milky Way

Galaxie