Quantum Monte Carlo Algorithm Based on Two-Body Density Functional Theory for Fermionic Many-Body Systems: Application to 3He

We construct a quantum Monte Carlo algorithm for interacting fermions using the two-body density as the fundamental quantity. The central idea is mapping the interacting fermionic system onto an auxiliary system of interacting bosons. The correction term is approximated using correlated wave functions for the interacting system, resulting in an effective potential that represents the nodal surface. We calculate the properties of 3He and find good agreement with experiment and with other theoretical work. In particular, our results for the total energy agree well with other calculations where the same approximations were implemented but the standard quantum Monte Carlo algorithm was usedComment: 4 pages, 3 figures, 1 tabl

The calculation method of interaction between metal atoms under influence of the radiation

A method of calculation of interatomic interaction potentials in the presence of ionized states has been developed. They have been obtained for the atoms with different ionization degree on example of aluminum. The Heine-Abarenkov-Animalu model potential form factors was employed. The form factor parameters of ionized atoms was determined on the base of the quantum defect method using the atomic-spectroscopy data. The potential of interatomic interaction for different charged states with different degree of ionization were determined

Contribution to understanding the phase structure of strong interaction matter: Lee-Yang edge singularities from lattice QCD

We present a calculation of the net baryon number density as a function of imaginary baryon number chemical potential, obtained with highly improved staggered quarks at temporal lattice extent of Nτ=4, 6. We construct various rational function approximations of the lattice data and discuss how poles in the complex plane can be determined from them. We compare our results of the singularities in the chemical potential plane to the theoretically expected positions of the Lee-Yang edge singularity in the vicinity of the Roberge-Weiss and chiral phase transitions. We find a temperature scaling that is in accordance with the expected power law behavior

Editors’ choice—4D neutron and X-ray tomography studies of high energy density primary batteries: Part II. multi-modal microscopy of LiSOCl2 cells

The ability to track electrode degradation, both spatially and temporally, is fundamental to understand performance loss during operation of lithium batteries. X-ray computed tomography can be used to follow structural and morphological changes in electrodes; however, the direct detection of electrochemical processes related to metallic lithium is difficult due to the low sensitivity to the element. In this work, 4-dimensional neutron computed tomography, which shows high contrast for lithium, is used to directly quantify the lithium diffusion process in spirally wound Li/SOCl$_{2}$ primary cells. The neutron dataset enables the quantification of the lithium transport from the anode and the accumulation inside the SOCl$_{2}$ cathode to be locally resolved. Complementarity between the collected neutron and X-ray computed tomographies is shown and by applying both methods in concert we have observed lithium diffusion blocking by the LiCl protection layer and identified all cell components which are difficult to distinguish using one of the methods alone

Multi-length scale characterization of compression on metal foam flow-field based fuel cells using X-ray computed tomography and neutron radiography

The mechanical compression of metal foam flow-field based polymer electrolyte fuel cells (PEFCs) is critical in determining the interfacial contact resistance with gas diffusion layers (GDLs), reactant flow and water management. The distinct scale between the pore structure of metal foams and the entire flow-field warrant a multi-length scale characterization that combines ex-situ tests of compressed metal foam samples and in-operando analysis of operating PEFCs using X-ray computed tomography (CT) and neutron radiography. An optimal ‘medium’ compression was found to deliver a peak power density of 853 mW cm−2. The X-ray CT data indicates that the compression process significantly decreases the mean pore size and narrows the pore size distribution of metal foams. Simulation results suggest compressing metal foam increases the pressure drop and gas velocity, improving the convective liquid water removal. This is in agreement with the neutron imaging results that demonstrates an increase in the mass of accumulated liquid water with minimum compression compared to the medium and maximum compression cases. The results show that a balance between Ohmic resistance, water removal capacity and parasitic power is imperative for the optimal performance of metal foam based PEFCs

A Geometric Formulation of Quantum Stress Fields

We present a derivation of the stress field for an interacting quantum system within the framework of local density functional theory. The formulation is geometric in nature and exploits the relationship between the strain tensor field and Riemannian metric tensor field. Within this formulation, we demonstrate that the stress field is unique up to a single ambiguous parameter. The ambiguity is due to the non-unique dependence of the kinetic energy on the metric tensor. To illustrate this formalism, we compute the pressure field for two phases of solid molecular hydrogen. Furthermore, we demonstrate that qualitative results obtained by interpreting the hydrogen pressure field are not influenced by the presence of the kinetic ambiguity.Comment: 22 pages, 2 figures. Submitted to Physical Review B. This paper supersedes cond-mat/000627

Pair distribution function in a two-dimensional electron gas

We calculate the pair distribution function, $g(r)$, in a two-dimensional electron gas and derive a simple analytical expression for its value at the origin as a function of $r_s$. Our approach is based on solving the Schr\"{o}dinger equation for the two-electron wave function in an appropriate effective potential, leading to results that are in good agreement with Quantum Monte Carlo data and with the most recent numerical calculations of $g(0)$. [C. Bulutay and B. Tanatar, Phys. Rev. B {\bf 65}, 195116 (2002)] We also show that the spin-up spin-down correlation function at the origin, $g_{\uparrow \downarrow}(0)$, is mainly independent of the degree of spin polarization of the electronic system.Comment: 5 figures, pair distribution dependence with distance is calculate

Effect of cell compression on the water dynamics of a polymer electrolyte fuel cell using in-plane and through-plane in-operando neutron radiography

Water dynamics in the membrane electrode assembly (MEA) and flow channels of polymer electrolyte fuel cells (PEFCs) is governed by the complex interplay of many physical and operational factors. The chemical nature and structure of the gas diffusion layer (GDL) plays a large part in this and is affected by the extent to which is mechanically compressed. Here, X-ray computed tomography shows the effect of cell compression on the MEA, and how it differs under the land and channel regions. Multi-orientation neutron radiography reveals the effect of compression on the way in which water accumulates and is transported between land and channel and between cathode and anode. By performing neutron imaging in both the in-plane and through-plane directions, it is possible to determine what constitutes a given ‘thickness’ of water mapped across the extent of an MEA. Changing MEA compression from 25% to 35% has a significant effect on water distribution and dynamics in operational cells. The effect of compression on performance is most marked in the mass transport region, and there are consequences for liquid accumulation in channels and back-diffusion of water from the cathode to the anode

Entanglement Measures for Single- and Multi-Reference Correlation Effects

Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to the correlation energy can facilitate the decision regarding the optimum quantum chemical method of choice. We propose concepts from quantum information theory as orbital entanglement measures that allow us to evaluate the single- and multi-reference character of any molecular structure in a given orbital basis set. By studying these measures we can detect possible artifacts of small active spaces.Comment: 14 pages, 4 figure

Thermodynamics of Meissner effect and flux pinning behavior in the bulk of single crystal La2 xSrxCuO4 x 0.09

We have studied the evolution of magnetic flux pinning behavior in the Meissner phase and the mixed state for the high- T c single-crystal La 2 − x Sr x CuO 4 ( x = 0.09 ) superconductor using the polarized neutron imaging method with varying magnetic field and temperature. In the Meissner state expulsion of magnetic field (switched on during the measurements) is visualized, and the signatures of a mixed state with increasing temperature are observed. However, for flux pinning behavior in the range 5 K ≤ T ≤ 15 K and H ext = 63.5 mT (switched off during the measurements), the evolution of the fringe pattern indicates magnetic flux pinning inside the bulk of the sample. At 25 K ≤ T ≤ 32 K , a continuous decrease in inhomogeneously distributed pinned magnetic flux is observed, with the sample reaching a normal conducting state at T c ( ≈ 32 K). The flux pinning behavior is also explored as a function of H ext at T = 5 K . As expected, with increasing H ext an increase in fringe density is observed, indicating an increase in magnetic flux pinning in the bulk of the sample. A comparison between calculated and experimentally visualized pinned magnetic fluxes shows good agreement. This implies quantification of pinned magnetic flux inside the sample, which is not possible with any other technique for bulk samples