Non-linear biases, stochastically-sampled effective Hamiltonians and spectral functions in quantum Monte Carlo methods

In this article we study examples of systematic biases that can occur in quantum Monte Carlo methods due to the accumulation of non-linear expectation values, and approaches by which these errors can be corrected. We begin with a study of the Krylov-projected FCIQMC (KP-FCIQMC) approach, which was recently introduced to allow efficient, stochastic calculation of dynamical properties. This requires the solution of a sampled effective Hamiltonian, resulting in a non-linear operation on these stochastic variables. We investigate the probability distribution of this eigenvalue problem to study both stochastic errors and systematic biases in the approach, and demonstrate that such errors can be significantly corrected by moving to a more appropriate basis. This is lastly expanded to include consideration of the correlation function QMC approach of Ceperley and Bernu, showing how such an approach can be taken in the FCIQMC framework.Comment: 12 pages, 7 figure

An orthologue of bacteroides fragilis NanH is the principal sialidase in tannerella forsythia

Sialidase activity is a putative virulence factor of the anaerobic periodontal pathogen Tannerella forsythia, but it is uncertain which genes encode this activity. Characterization of a putative sialidase, SiaHI, by others, indicated that this protein alone may not be responsible for all of the sialidase activity. We describe a second sialidase in T. forsythia (TF0035), an orthologue of Bacteroides fragilis NanH, and its expression in Escherichia coli. Sialidase activity of the expressed NanH was confirmed by using 2′-(4-methylumbelliferyl)-α-d-N-acetylneuraminic acid as a substrate. Biochemical characterization of the recombinant T. forsythia NanH indicated that it was active over a broad pH range, with optimum activity at pH 5.5. This enzyme has high affinity for 2′-(4-methylumbelliferyl)-α-d-N-acetylneuraminic acid (Km of 32.9 ± 10.3 μM) and rapidly releases 4-methylumbelliferone (Vmax of 170.8 ± 11.8 nmol of 4-methylumbelliferone min−1 mg of protein−1). E. coli lysates containing recombinant T. forsythia NanH cleave sialic acid from a range of substrates, with a preference for α2-3 glycosidic linkages. The genes adjacent to nanH encode proteins apparently involved in the metabolism of sialic acid, indicating that the NanH sialidase is likely to be involved in nutrient acquisition

Molecular clouds in the centers of galaxies: Constraints from HCN and CO-13 line emission

We have searched for HCN J=1-0 line emission in the centers of 12 galaxies and have detected it in 10 of them. We have obtained complementary data on J=1-0 and 2-1 transitions of CO-12 and CO-13 in these systems. The ratio of integrated intensities, I(CO 1-0)/I(HCN 1-0) = 25 +/- 11 for this sample. We find that HCN emission of this strength can be produced under conditions of subthermal excitation. In combination with the line ratios in CO and CO-13, HCN puts constraints on the mean conditions of molecular clouds and on the mix of cloud types within the projected beam

Energy-weighted density matrix embedding of open correlated chemical fragments

We present a multi-scale approach to efficiently embed an ab initio correlated chemical fragment described by its energy-weighted density matrices, and entangled with a wider mean-field many-electron system. This approach, first presented in Phys. Rev. B, 98, 235132 (2018), is here extended to account for realistic long-range interactions and broken symmetry states. The scheme allows for a systematically improvable description in the range of correlated fluctuations out of the fragment into the system, via a self-consistent optimization of a coupled auxiliary mean-field system. It is discussed that the method has rigorous limits equivalent to existing quantum embedding approaches of both dynamical mean-field theory, as well as density matrix embedding theory, to which this method is compared, and the importance of these correlated fluctuations is demonstrated. We derive a self-consistent local energy functional within the scheme, and demonstrate the approach for Hydrogen rings, where quantitative accuracy is achieved despite only a single atom being explicitly treated.Comment: 14 pages, 8 figure

A quasilocal calculation of tidal heating

We present a method for computing the flux of energy through a closed surface containing a gravitating system. This method, which is based on the quasilocal formalism of Brown and York, is illustrated by two applications: a calculation of (i) the energy flux, via gravitational waves, through a surface near infinity and (ii) the tidal heating in the local asymptotic frame of a body interacting with an external tidal field. The second application represents the first use of the quasilocal formalism to study a non-stationary spacetime and shows how such methods can be used to study tidal effects in isolated gravitating systems.Comment: REVTex, 4 pages, 1 typo fixed, standard sign convention adopted for the Newtonian potential, a couple of lines added to the discussion of gauge dependent term

Observation of blue-shifted ultralong-range Cs2_{2} Rydberg molecules

We observe ultralong-range blue-shifted Cs$_{2}$ molecular states near $ns_{1/2}$ Rydberg states in an optical dipole trap, where $31\leq n\leq34$. The accidental near degeneracy of $(n-4)l$ and $ns$ Rydberg states for $l>2$ in Cs, due to the small fractional $ns$ quantum defect, leads to non-adiabatic coupling among these states, producing potential wells above the $ns$ thresholds. Two important consequences of admixing high angular momentum states with $ns$ states are the formation of large permanent dipole moments, $\sim 15-100\,$Debye, and accessibility of these states via two-photon association. The observed states are in excellent agreement with theory. Both projections of the total angular momentum on the internuclear axis are visible in the experiment

Unforeseen high temperature and humidity stability of FeCl3_3 intercalated few layer graphene

We present the first systematic study of the stability of the structure and electrical properties of FeCl$_3$ intercalated few-layer graphene to high levels of humidity and high temperature. Complementary experimental techniques such as electrical transport, high resolution transmission electron microscopy and Raman spectroscopy conclusively demonstrate the unforeseen stability of this transparent conductor to a relative humidity up to $100 \%$ at room temperature for 25 days, to a temperature up to 150\,^\circC in atmosphere and up to a temperature as high as 620\,^\circC in vacuum, that is more than twice higher than the temperature at which the intercalation is conducted. The stability of FeCl$_3$ intercalated few-layer graphene together with its unique values of low square resistance and high optical transparency, makes this material an attractive transparent conductor in future flexible electronic applications.Comment: Scientific Reports, volume 5, article no. 760

Fundamental properties and applications of quasi-local black hole horizons

The traditional description of black holes in terms of event horizons is inadequate for many physical applications, especially when studying black holes in non-stationary spacetimes. In these cases, it is often more useful to use the quasi-local notions of trapped and marginally trapped surfaces, which lead naturally to the framework of trapping, isolated, and dynamical horizons. This framework allows us to analyze diverse facets of black holes in a unified manner and to significantly generalize several results in black hole physics. It also leads to a number of applications in mathematical general relativity, numerical relativity, astrophysics, and quantum gravity. In this review, I will discuss the basic ideas and recent developments in this framework, and summarize some of its applications with an emphasis on numerical relativity.Comment: 14 pages, 2 figures. Based on a talk presented at the 18th International Conference on General Relativity and Gravitation, 8-13 July 2007, Sydney, Australi