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  • Articles  (2)
  • 1995-1999  (2)
  • Physics  (1)
  • Chemistry and Pharmacology  (1)
  • 1
    ISSN: 0192-8651
    Keywords: Gaussian ; massively parallel ; performance ; Cray T3E ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Gaussian-94 is the series of electronic structure programs. It is an integrated system to model a broad range of molecular systems under a variety of conditions, performing its calculations from the basic laws of quantum chemistry. This new version includes methods and algorithms for scalable massively parallel systems such as the Cray T3E supercomputer. In this study, we discuss the performance of Gaussian using large number of processors. In particular, we analyze the scalability of methods such as Hartree-Fock and density functional theory (DFT), including first and second derivatives. In addition, we explore scalability for CIS, MP2, and MCSCF calculations. Scalability and speedups were investigated for most of the examples with up to 64 process elements. A single-point energy calculation (B3-LYP/6-311++G3df,3p) was tested with up to 512 process elements.   © 1998 John Wiley & Sons, Inc.   J Comput Chem 19: 1053-1063, 1998
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The design, development and performance of the time-of-flight (TOF) small-angle diffractometer (SAD) at the Intense Pulsed Neutron Source (IPNS) at Argonne National Laboratory are described. Similar TOF-SANS instruments are in operation at the pulsed neutron sources at Los Alamos National Laboratory, USA, at Rutherford Appleton Laboratory, England, and at KEK, Japan. These instruments have an advantage by comparison with their steady-state counterparts in that a relatively wide range of momentum transfer (q) can be monitored in a single experiment without the need to alter the collimation or the sample-to-detector distance. This feature makes SANS experiments easy and very effective for studying systems such as those undergoing phase transitions under different conditions, samples that cannot be easily reproduced for repetitive experiments, and systems under high temperature, pressure or shear. Three standard samples are used to demonstrate that the quality of the SANS data from SAD is comparable with those from other established steady-state SANS facilities. Two examples are given to illustrate that the wide q region accessible in a single measurement at SAD is very effective for following the time-dependent phase transitions in paraffins and temperature- and pressure-dependent phase transitions in model biomembranes.
    Type of Medium: Electronic Resource
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