90,443 research outputs found
Scalar Casimir Energies for Separable Coordinate Systems: Application to Semi-transparent Planes in an Annulus
We derive a simplified general expression for the two-body scalar Casimir
energy in generalized separable coordinate systems. We apply this technique to
the case of radial semi-transparent planes in the annular region between two
concentric Dirichlet cylinders. This situation is explored both analytically
and numerically.Comment: 8 pages, 5 figures. Contribution to Proceedings of 9th Conference on
Quantum Field Theory Under the Influence of External Conditions, QFEXT0
Energetics and Dipole Moment of Transition Metal Monoxides by Quantum Monte Carlo
The transition metal-oxygen bond appears very prominently throughout
chemistry and solid-state physics. Many materials, from biomolecules to
ferroelectrics to the components of supernova remnants contain this bond in
some form. Many of these materials' properties depend strongly on fine details
of the TM-O bond, which makes accurate calculations of their properties very
challenging. Here we report on highly accurate first principles calculations of
the properties of TM monoxide molecules within fixed-node Diffusion Monte Carlo
and Reptation Monte Carlo.Comment: 6 pages, 2 figures, submitted to Journal of Chemical Physic
Non-orthogonal determinants in multi-Slater-Jastrow trial wave functions for fixed-node diffusion Monte Carlo
The accuracy and efficiency of ab-initio quantum Monte Carlo (QMC) algorithms
benefits greatly from compact variational trial wave functions that accurately
reproduce ground state properties of a system. We investigate the possibility
of using multi-Slater-Jastrow trial wave functions with non-orthogonal
determinants by optimizing identical single particle orbitals independently in
separate determinants. As a test case, we compute variational and fixed-node
diffusion Monte Carlo (FN-DMC) energies of a C molecule. For a given
multi-determinant expansion, we find that this non-orthogonal orbital
optimization results in a consistent improvement in the variational energy and
the FN-DMC energy on the order of a few tenths of an eV. Our calculations
indicate that trial wave functions with non-orthogonal determinants can improve
computed energies in a QMC calculation when compared to their orthogonal
counterparts
Nurses Alumni Association Bulletin, Fall 2008
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Transition metal oxides using quantum Monte Carlo
The transition metal-oxygen bond appears prominently throughout chemistry and
solid-state physics. Many materials, from biomolecules to ferroelectrics to the
components of supernova remnants contain this bond in some form. Many of these
materials' properties strongly depend on fine details of the TM-O bond and
intricate correlation effects, which make accurate calculations of their
properties very challenging. We present quantum Monte Carlo, an explicitly
correlated class of methods, to improve the accuracy of electronic structure
calculations over more traditional methods like density functional theory. We
find that unlike s-p type bonding, the amount of hybridization of the d-p bond
in TM-O materials is strongly dependant on electronic correlation.Comment: 20 pages, 4 figures, to appear as a topical review in J. Physics:
Condensed Matte
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Time and space integrating acousto-optic folded spectrum processing for SETI
Time and space integrating folded spectrum techniques utilizing acousto-optic devices (AOD) as 1-D input transducers are investigated for a potential application as wideband, high resolution, large processing gain spectrum analyzers in the search for extra-terrestrial intelligence (SETI) program. The space integrating Fourier transform performed by a lens channels the coarse spectral components diffracted from an AOD onto an array of time integrating narrowband fine resolution spectrum analyzers. The pulsing action of a laser diode samples the interferometrically detected output, aliasing the fine resolution components to baseband, as required for the subsequent charge coupled devices (CCD) processing. The raster scan mechanism incorporated into the readout of the CCD detector array is used to unfold the 2-D transform, reproducing the desired high resolution Fourier transform of the input signal
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