Utility of High Performance Computing Facilities for the Calculation of the Theoretical X-ray Absorption Spectra of Solids

2007 ◽  
Author(s):  
Dawn M. Shaw ◽  
Michael Odelius ◽  
John S. Tse
Keyword(s):  
High Performance Computing ◽  
Absorption Spectra ◽  
High Performance ◽  
X Ray ◽  
X Ray Absorption ◽  
Performance Computing

scholarly journals PyNX: high-performance computing toolkit for coherent X-ray imaging based on operators

2020 ◽  
Vol 53 (5) ◽  
pp. 1404-1413
Author(s):  
Vincent Favre-Nicolin ◽  
Gaétan Girard ◽  
Steven Leake ◽  
Jerome Carnis ◽  
Yuriy Chushkin ◽  
...  
Keyword(s):  
High Performance Computing ◽  
High Performance ◽  
Near Field ◽  
Data Sets ◽  
Imaging Data ◽  
Multiple Gpus ◽  
X Ray ◽  
X Ray Imaging ◽  
Graphical Processing ◽  
Performance Computing

The open-source PyNX toolkit has been extended to provide tools for coherent X-ray imaging data analysis and simulation. All calculations can be executed on graphical processing units (GPUs) to achieve high-performance computing speeds. The toolkit can be used for coherent diffraction imaging (CDI), ptychography and wavefront propagation, in the far- or near-field regime. Moreover, all imaging operations (propagation, projections, algorithm cycles…) can be implemented in Python as simple mathematical operators, an approach which can be used to easily combine basic algorithms in a tailored chain. Calculations can also be distributed to multiple GPUs, e.g. for large ptychography data sets. Command-line scripts are available for on-line CDI and ptychography analysis, either from raw beamline data sets or using the coherent X-ray imaging data format.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

The Recent Revolution in High Performance Computing

MRS Bulletin ◽  
1997 ◽  
Vol 22 (10) ◽  
pp. 5-6
Author(s):  
Horst D. Simon
Keyword(s):  
High Performance Computing ◽  
High Performance ◽  
New Technologies ◽  
New Technology ◽  
Parallel Architecture ◽  
Time Frame ◽  
Good News ◽  
Computing Industry ◽  
Time And Energy ◽  
Performance Computing

Recent events in the high-performance computing industry have concerned scientists and the general public regarding a crisis or a lack of leadership in the field. That concern is understandable considering the industry's history from 1993 to 1996. Cray Research, the historic leader in supercomputing technology, was unable to survive financially as an independent company and was acquired by Silicon Graphics. Two ambitious new companies that introduced new technologies in the late 1980s and early 1990s—Thinking Machines and Kendall Square Research—were commercial failures and went out of business. And Intel, which introduced its Paragon supercomputer in 1994, discontinued production only two years later.During the same time frame, scientists who had finished the laborious task of writing scientific codes to run on vector parallel supercomputers learned that those codes would have to be rewritten if they were to run on the next-generation, highly parallel architecture. Scientists who are not yet involved in high-performance computing are understandably hesitant about committing their time and energy to such an apparently unstable enterprise.However, beneath the commercial chaos of the last several years, a technological revolution has been occurring. The good news is that the revolution is over, leading to five to ten years of predictable stability, steady improvements in system performance, and increased productivity for scientific applications. It is time for scientists who were sitting on the fence to jump in and reap the benefits of the new technology.

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