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Carlo Barone - One of the best experts on this subject based on the ideXlab platform.

Antoine Adenis - One of the best experts on this subject based on the ideXlab platform.

Duane D Johnson - One of the best experts on this subject based on the ideXlab platform.

  • topologically Correct Phase boundaries and transition temperatures for ising hamiltonians via self consistent coarse grained cluster lattice models
    Physical Review B, 2011
    Co-Authors: Teck L Tan, Duane D Johnson
    Abstract:

    We derive a cluster mean-field theory for an Ising Hamiltonian using a cluster-lattice Fourier transform with a cluster of size ${N}_{\mathrm{c}}$ and a coarse-grained (CG) lattice into cells of size ${N}_{\mathrm{cell}}$. We explore forms with ${N}_{\mathrm{cell}}\ensuremath{\geqslant}{N}_{\mathrm{c}}$, including a non-CG (NCG) version with ${N}_{\mathrm{cell}}\ensuremath{\rightarrow}\ensuremath{\infty}$. For ${N}_{\text{c}}={N}_{\mathrm{cell}}$, the set of static, self-consistent equations relating cluster and CG lattice correlations is analogous to that in dynamical cluster approximation and cellular dynamical mean-field theory used in correlated electron physics. A variational ${N}_{\mathrm{c}}$-site cluster grand potential based on ${N}_{\mathrm{c}}={N}_{\mathrm{cell}}$ CG lattice maintains thermodynamic consistency and improves predictions, recovering Monte Carlo and series expansion results upon finite-size scaling; notably, the ${N}_{\mathrm{c}}=1$ CG results already predict well the first- and second-order Phase boundary topology and transition temperatures for frustrated lattices. The NCG version is significantly faster computationally than the CG case and more accurate at fixed ${N}_{\mathrm{c}}$ for ferromagnetism, which is potentially useful for cluster expansion and quantum cluster applications.

Eric Van Cutsem - One of the best experts on this subject based on the ideXlab platform.

J N Turner - One of the best experts on this subject based on the ideXlab platform.

  • electron diffraction from phospholipids an approximate Correction for dynamical scattering and tests for a Correct Phase determination
    Journal of Applied Crystallography, 1993
    Co-Authors: Douglas L Dorset, William F. Tivol, M. P. Mccourt, J N Turner
    Abstract:

    An approximate experimental Correction of electron diffraction intensities from an epitaxically crystallized phospholipid bilayer for dynamical scattering is described. This Correction, which is useful for certain low-angle centrosymmetric data sets, compares intensities recorded at high and low electron-accelerating voltages to ascertain which reflections are most affected by n-beam interactions. When applied to experimental intensity data from 1,2-dihexadecyl-sn-glycerophosphoethanolamine (DHPE), the Correction facilitates a direct Phase determination based on the probabilistic estimate of three-Phase invariants because a more accurate estimate of the hierarchy of |El| values is obtained. When a multisolution technique is used, incorporating algebraic unknowns for certain Phase values, the best Phase assignment can be assessed by comparison of the single convolution of Phased structure factors to the observed structure-factor magnitudes for the low-voltage data. This approach exploits an approximate analogy made earlier by Moodie between the Sayre equation and the Phase grating series and is valid as long as the single convolution adequately models experimental low-voltage data (a condition favored by light-atom structures in a low-angle region of reciprocal space). In real space, the Correct structure can also be readily identified as the one having the smoothest density profile.

  • electron diffraction from phospholipids an approximate Correction for dynamical scattering and tests for a Correct Phase determination
    Journal of Applied Crystallography, 1993
    Co-Authors: Douglas L Dorset, William F. Tivol, M. P. Mccourt, J N Turner
    Abstract:

    An approximate experimental Correction of electron diffraction intensities from an epitaxically crystallized phospholipid bilayer for dynamical scattering is described. This Correction, which is useful for certain low-angle centrosymmetric data sets, compares intensities recorded at high and low electron-accelerating voltages to ascertain which reflections are most affected by n-beam interactions. When applied to experimental intensity data from 1,2-dihexadecyl-sn-glycerophosphoethanolamine (DHPE), the Correction facilitates a direct Phase determination based on the probabilistic estimate of three-Phase invariants because a more accurate estimate of the hierarchy of |El| values is obtained. When a multisolution technique is used, incorporating algebraic unknowns for certain Phase values, the best Phase assignment can be assessed by comparison of the single convolution of Phased structure factors to the observed structure-factor magnitudes for the low-voltage data. This approach exploits an approximate analogy made earlier by Moodie between the Sayre equation and the Phase grating series and is valid as long as the single convolution adequately models experimental low-voltage data (a condition favored by light-atom structures in a low-angle region of reciprocal space). In real space, the Correct structure can also be readily identified as the one having the smoothest density profile.

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