The effect of quantization on the FCIQMC sign problem

The sign problem in Full Configuration Interaction Quantum Monte Carlo (FCIQMC) without annihilation can be understood as an instability of the psi-particle population to the ground state of the matrix obtained by making all off-diagonal elements of the Hamiltonian negative. Such a matrix, and hence the sign problem, is basis dependent. In this paper we discuss the properties of a physically important basis choice: first versus second quantization. For a given choice of single-particle orbitals, we identify the conditions under which the fermion sign problem in the second quantized basis of antisymmetric Slater determinants is identical to the sign problem in the first quantized basis of unsymmetrized Hartree products. We also show that, when the two differ, the fermion sign problem is always less severe in the second quantized basis. This supports the idea that FCIQMC, even in the absence of annihilation, improves the sign problem relative to first quantized methods. Finally, we point out some theoretically interesting classes of Hamiltonians where first and second quantized sign problems differ, and others where they do not.Comment: 4 pages w/ 2 page appendix, 2 figures, 1 tabl

On the Growth of Al_2 O_3 Scales

Understanding the growth of Al2O3 scales requires knowledge of the details of the chemical reactions at the scale–gas and scale–metal interfaces, which in turn requires specifying how the creation/annihilation of O and Al vacancies occurs at these interfaces. The availability of the necessary electrons and holes to allow for such creation/annihilation is a crucial aspect of the scaling reaction. The electronic band structure of polycrystalline Al2O3 thus plays a decisive role in scale formation and is considered in detail, including the implications of a density functional theory (DFT) calculation of the band structure of a Σ7 View the MathML source bicrystal boundary, for which the atomic structure of the boundary was known from an independent DFT energy-minimization calculation and comparisons with an atomic-resolution transmission electron micrograph of the same boundary. DFT calculations of the formation energy of O and Al vacancies in bulk Al2O3 in various charge states as a function of the Fermi energy suggested that electronic conduction in Al2O3 scales most likely involves excitation of both electrons and holes, which are localized on singly charged O vacancies, View the MathML source and doubly charged Al vacancies, View the MathML source, respectively. We also consider the variation of the Fermi level across the scale and bending (“tilting”) of the conduction band minimum and valence band maximum due to the electric field developed during the scaling reaction. The band structure calculations suggest a new mechanism for the “reactive element” effect—a consequence of segregation of Y, Hf, etc., to grain boundaries in Al2O3 scales, which results in improved oxidation resistance—namely, that the effect is due to the modification of the near-band edge grain-boundary defect states rather than any blocking of diffusion pathways, as previously postulated. Secondly, Al2O3 scale formation is dominated by grain boundary as opposed to lattice diffusion, and there is unambiguous evidence for both O and Al countercurrent transport in Al2O3 scale-forming alloys. We postulate that such transport is mediated by migration of grain boundary disconnections containing charged jogs, rather than by jumping of isolated point defects in random high-angle grain boundaries

Using a model of group psychotherapy to support social research on sensitive topics

This article describes the exploratory use of professional therapeutic support by social researchers working on a sensitive topic. Talking to recently bereaved parents about the financial implications of their child's death was expected to be demanding work, and the research design included access to an independent psychotherapeutic service. Using this kind of professional support is rare within the general social research community, and it is useful to reflect on the process. There are likely to be implications for collection and interpretation of data, research output and the role and experience of the therapist. Here, the primary focus is the potential impact on researcher well-being

Enhancement of the upper critical field and a field-induced superconductivity in antiferromagnetic conductors

We propose a mechanism by which the paramagnetic pair-breaking effect is largely reduced in superconductors with coexisting antiferromagnetic long- range and short-range orders. The mechanism is an extension of the Jaccarino and Peter mechanism to antiferromagnetic conductors, but the resultant phase diagram is quite different. In order to illustrate the mechanism, we examine a model which consists of mobile electrons and antiferromagnetically correlated localized spins with Kondo coupling between them. It is found that for weak Kondo coupling, the superconductivity occurs over an extraordinarily wide region of the magnetic field including zero field. The critical field exceeds the Chandrasekhar and Clogston limit, but there is no lower limit in contrast to the Jaccarino and Peter mechanism. On the other hand, for strong Kondo coupling, both the low-field superconductivity and a field-induced superconductivity occur. Possibilities in hybrid ruthenate cuprate superconductors and some organic superconductors are discussed.Comment: 5 pages, 1 figure, revtex.sty, to be published in J.Phys.Soc.Jpn. Vol.71, No.3 (2002

Nitrogen partitioning and remobilization in relation to leaf senescence, grain yield and protein concentration in Indian wheat cultivars

© 2020 The Authors Nitrogen (N) fertilizer represents a significant cost for the grower and may also have environmental impacts through nitrate leaching and N2O (a greenhouse gas) emissions associated with denitrification. The objectives of this study were to quantify the genetic variability in N partitioning and N remobilization in Indian spring wheat cultivars and identify traits for improved grain yield and grain protein content for application in breeding N-efficient cultivars. Twenty-eight bread wheat cultivars and two durum wheat cultivars were tested in field experiments in two years in Maharashtra, India. Growth analysis was conducted at anthesis and harvest to assess above-ground dry matter (DM) and dry matter and N partitioning. Flag-leaf photosynthesis rate (Amax), flag-leaf senescence rate and canopy normalized difference vegetation index (NDVI) were also assessed. Significant N × genotype level interaction was observed for grain yield and N-use efficiency. There was a positive linear association between post-anthesis flag-leaf Amax and grain yield amongst the 30 genotypes under high N (HN) conditions. Flag-leaf Amax was positively associated with N uptake at anthesis (AGNA). Under both HN and low N (LN) conditions, higher N uptake at anthesis was associated with delayed onset of flag-leaf senescence and higher grain yield. Under N limitation, there was a genetic negative correlation between grain yield and grain protein concentration. Deviation from this negative relationship (grain protein deviation or GPD) was related to genotypic differences in post-anthesis N uptake. It is concluded that N uptake at anthesis was an important determinant of flag-leaf photosynthesis rate and grain yield under high N conditions; while post-anthesis N uptake was an important determinant of GPD of wheat grown under low to moderate N conditions in India

Discovering quantum phase transitions with fermionic neural networks

Deep neural networks have been extremely successful as highly accurate wave function ans\"atze for variational Monte Carlo calculations of molecular ground states. We present an extension of one such ansatz, FermiNet, to calculations of the ground states of periodic Hamiltonians, and study the homogeneous electron gas. FermiNet calculations of the ground-state energies of small electron gas systems are in excellent agreement with previous initiator full configuration interaction quantum Monte Carlo and diffusion Monte Carlo calculations. We investigate the spin-polarized homogeneous electron gas and demonstrate that the same neural network architecture is capable of accurately representing both the delocalized Fermi liquid state and the localized Wigner crystal state. The network is given no \emph{a priori} knowledge that a phase transition exists, but converges on the translationally invariant ground state at high density and spontaneously breaks the symmetry to produce the crystalline ground state at low density

Variational Monte Carlo for Interacting Electrons in Quantum Dots

We use a variational Monte Carlo algorithm to solve the electronic structure of two-dimensional semiconductor quantum dots in external magnetic field. We present accurate many-body wave functions for the system in various magnetic field regimes. We show the importance of symmetry, and demonstrate how it can be used to simplify the variational wave functions. We present in detail the algorithm for efficient wave function optimization. We also present a Monte Carlo -based diagonalization technique to solve the quantum dot problem in the strong magnetic field limit where the system is of a multiconfiguration nature.Comment: 34 pages, proceedings of the 1st International Meeting on Advances in Computational Many-Body Physics, to appear in Journal of Low Temperature Physics (vol. 140, nos. 3/4

Variational quantum Monte Carlo calculations for solid surfaces

Quantum Monte Carlo methods have proven to predict atomic and bulk properties of light and non-light elements with high accuracy. Here we report on the first variational quantum Monte Carlo (VMC) calculations for solid surfaces. Taking the boundary condition for the simulation from a finite layer geometry, the Hamiltonian, including a nonlocal pseudopotential, is cast in a layer resolved form and evaluated with a two-dimensional Ewald summation technique. The exact cancellation of all Jellium contributions to the Hamiltonian is ensured. The many-body trial wave function consists of a Slater determinant with parameterized localized orbitals and a Jastrow factor with a common two-body term plus a new confinement term representing further variational freedom to take into account the existence of the surface. We present results for the ideal (110) surface of Galliumarsenide for different system sizes. With the optimized trial wave function, we determine some properties related to a solid surface to illustrate that VMC techniques provide standard results under full inclusion of many-body effects at solid surfaces.Comment: 9 pages with 2 figures (eps) included, Latex 2.09, uses REVTEX style, submitted to Phys. Rev.

Spin-Triplet Superconductivity Mediated by Phonons in Quasi-One-Dimensional Systems

We investigate the spin-triplet superconductivity mediated by phonons in quasi-one-dimensional (Q1D) systems with open Fermi surfaces. We obtain the ground state phase diagrams. It is found that spin-triplet superconductivity occurs for weak screening and strong on-site Coulomb interaction, even in the absence of any additional nonphonon pairing interactions. We find that the nodeless spin-triplet state is more favorable than the spin-triplet state with line nodes, for the parameter values of the Q1D superconductors (TMTSF)_2X. We also find that Q1D open Fermi surface, which is the specific feature of this system, plays an essential role in the pairing symmetry. We discuss the compatibility of the present results with the experimental results in these compounds.Comment: 8 pages, 15 figures, with jpsj2.cl