3,825 research outputs found
GronOR:Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems
GronOR is a program package for non-orthogonal configuration interaction calculations for an electronic wave function built in terms of anti-symmetrized products of multi-configuration molecular fragment wave functions. The two-electron integrals that have to be processed may be expressed in terms of atomic orbitals or in terms of an orbital basis determined from the molecular orbitals of the fragments. The code has been specifically designed for execution on distributed memory massively parallel and Graphics Processing Unit (GPU)-accelerated computer architectures, using an MPI+OpenACC/OpenMP programming approach. The task-based execution model used in the implementation allows for linear scaling with the number of nodes on the largest pre-exascale architectures available, provides hardware fault resiliency, and enables effective execution on systems with distinct central processing unit-only and GPU-accelerated partitions. The code interfaces with existing multi-configuration electronic structure codes that provide optimized molecular fragment orbitals, configuration interaction coefficients, and the required integrals. Algorithm and implementation details, parallel and accelerated performance benchmarks, and an analysis of the sensitivity of the accuracy of results and computational performance to thresholds used in the calculations are presented
Magnetic excitations in SrCu2O3: a Raman scattering study
We investigated temperature dependent Raman spectra of the one-dimensional
spin-ladder compound SrCu2O3. At low temperatures a two-magnon peak is
identified at 3160+/-10 cm^(-1) and its temperature dependence analyzed in
terms of a thermal expansion model. We find that the two-magnon peak position
must include a cyclic ring exchange of J_cycl/J_perp=0.09-0.25 with a coupling
constant along the rungs of J_perp approx. 1215 cm^(-1) (1750 K) in order to be
consistent with other experiments and theoretical results.Comment: 4 pages, 3 figure
Crystalline Assemblies and Densest Packings of a Family of Truncated Tetrahedra and the Role of Directional Entropic Forces
Polyhedra and their arrangements have intrigued humankind since the ancient
Greeks and are today important motifs in condensed matter, with application to
many classes of liquids and solids. Yet, little is known about the
thermodynamically stable phases of polyhedrally-shaped building blocks, such as
faceted nanoparticles and colloids. Although hard particles are known to
organize due to entropy alone, and some unusual phases are reported in the
literature, the role of entropic forces in connection with polyhedral shape is
not well understood. Here, we study thermodynamic self-assembly of a family of
truncated tetrahedra and report several atomic crystal isostructures, including
diamond, {\beta}-tin, and high- pressure lithium, as the polyhedron shape
varies from tetrahedral to octahedral. We compare our findings with the densest
packings of the truncated tetrahedron family obtained by numerical compression
and report a new space filling polyhedron, which has been overlooked in
previous searches. Interestingly, the self-assembled structures differ from the
densest packings. We show that the self-assembled crystal structures can be
understood as a tendency for polyhedra to maximize face-to-face alignment,
which can be generalized as directional entropic forces.Comment: Article + supplementary information. 23 pages, 10 figures, 2 table
Development and geometry of isotropic and directional shrinkage crack patterns
We have studied shrinkage crack patterns which form when a thin layer of an
alumina/water slurry dries. Both isotropic and directional drying were studied.
The dynamics of the pattern formation process and the geometric properties of
the isotropic crack patterns are similar to what is expected from recent
models, assuming weak disorder. There is some evidence for a gradual increase
in disorder as the drying layer become thinner, but no sudden transition, in
contrast to what has been seen in previous experiments. The morphology of the
crack patterns is influenced by drying gradients and front propagation effects,
with sharp gradients having a strong orienting and ordering effect.Comment: 8 pages, 11 figures, 8 in jpg format, 3 in postscript. See also
http://mobydick.physics.utoronto.ca/mud.htm
Gender and sexual orientation differences in cognition across adulthood : age is kinder to women than to men regardless of sexual orientation
Despite some evidence of greater age-related deterioration of the brain in males than in females, gender differences in rates of cognitive aging have proved inconsistent. The present study employed web-based methodology to collect data from people aged 20-65 years (109,612 men; 88,509 women). As expected, men outperformed women on tests of mental rotation and line angle judgment, whereas women outperformed men on tests of category fluency and object location memory. Performance on all tests declined with age but significantly more so for men than for women. Heterosexuals of each gender generally outperformed bisexuals and homosexuals on tests where that gender was superior; however, there were no clear interactions between age and sexual orientation for either gender. At least for these particular tests from young adulthood to retirement, age is kinder to women than to men, but treats heterosexuals, bisexuals, and homosexuals just the same
Density functional electronic spectrum of the cluster and possible local Jahn-Teller distorsions in the La-Ba-Cu-O superconductor
We present a density functional theory (DFT) calculation in the generalized
gradient approximation to study the possibility for the existence of
Jahn-Teller (JT) or pseudo Jahn-Teller (PJT) type local distortions in the
La-Ba-Cu-O superconducting system. We performed the calculation and
correspondingly group theory classification of the electronic ground state of
the CuO elongated octahedra cluster, immersed in a background
simulating the superconductor. Part of the motivation to do this study is that
the origin of the apical deformation of the CuO cluster is not
due to a pure JT effect, having therefore a non {\it a priori} condition to
remove the degeneracy of the electronic ground state of the parent regular
octahedron. We present a comparative analysis of the symmetry classified
electron spectrum with previously reported results using unrestricted
Hartree-Fock calculations (UHF). Both the DFT and UHF calculations produced a
non degenerate electronic ground state, not having therefore the necessary
condition for a pure JT effect. However, the appearance of a degenerate E
state near to the highest occupied molecular orbital in the DFT calculation,
suggests the possibility for a PJT effect responsible for a local distortion of
the oxidized CuO cluster.Comment: 12 pages, 3 figures, submitted to International Journal of Modern
Physics B (IJMPB
Identification of RNA binding motif proteins essential for cardiovascular development
Background: We recently identified Rbm24 as a novel gene expressed during mouse cardiac development. Due to its tightly restricted and persistent expression from formation of the cardiac crescent onwards and later in forming vasculature we posited it to be a key player in cardiogenesis with additional roles in vasculogenesis and angiogenesis. Results: To determine the role of this gene in cardiac development, we have identified its zebrafish orthologs (rbm24a and rbm24b), and functionally evaluated them during zebrafish embryogenesis. Consistent with our underlying hypothesis, reduction in expression of either ortholog through injection of morpholino antisense oligonucleotides results in cardiogenic defects including cardiac looping and reduced circulation, leading to increasing pericardial edema over time. Additionally, morphant embryos for either ortholog display incompletely overlapping defects in the forming vasculature of the dorsal aorta (DA), posterior caudal vein (PCV) and caudal vein (CV) which are the first blood vessels to form in the embryo. Vasculogenesis and early angiogenesis in the trunk were similarly compromised in rbm24 morphant embryos at 48 hours post fertilization (hpf). Subsequent vascular maintenance was impaired in both rbm24 morphants with substantial vessel degradation noted at 72 hpf. Conclusion: Taken collectively, our functional data support the hypothesis that rbm24a and rbm24b are key developmental cardiac genes with unequal roles in cardiovascular formation
Telomere length in breast cancer patients before and after chemotherapy with or without stem cell transplantation
High-dose chemotherapy and peripheral blood stem cell transplantation (PBSCT) may accelerate telomere length loss in haematopoietic stem cells. As data including pre-and post-treatment samples are lacking, we studied leukocyte telomere length and telomerase activity before and after treatment in breast cancer patients randomized to receive 5 adjuvant courses FEC (5-FU, epirubicin and cyclophosphamide) (n= 17), or 4 × FEC followed by high-dose cyclophosphamide, thiotepa, carboplatin and autologous PBSCT (n= 16). Haemoglobin, MCV, leukocyte-and platelet numbers were assessed prior to (t0), 5 months after (t1) and 9 months after chemotherapy (t2); these parameters were decreased at t1 and t2 compared to t0(high-dose: all parameters; standard-dose: leukocytes and platelets), and all parameters were lower after high-dose than standard-dose treatment at t1. Paired individual leukocyte samples of t0 and t1 showed telomere length change (determined by telomere restricted fragment (TRF) assay) ranging from +0.8 to –2.2 kb, with a decreased TRF length in 9 patients of both groups. Telomerase activity (determined by TRAP assay) was below detection limit in leukocyte samples of t0 and t1. Thus, standard-and high-dose chemotherapy negatively affect haematological reconstitution in this setting. In individual patients, telomere length can be remarkably changed following haematological proliferative stress after treatment. © 2001 Cancer Research Campaign www.bjcancer.co
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