In the last half of the 20th century, computation has become an indispensible tool in science. Enormous progress in high-performance computational capabilities allow us to solve highly complex mathematical equations with ever-increasing accuracy, providing detailed scientific understanding. The role of quantum-mechanical electronic structure calculations in advancing nano-technology is greatly expanding in recent years, and such computational research has started to play an important role not only in understanding but also for designing new functional materials. In this article, we highlight how such computational methods are being employed for improving upon existing and predicting novel nano-materials for photovoltaic applications.
{"title":"Simulation of Nanostructured Materials for Solar Energy Conversion","authors":"Y. Kanai, J. Neaton, J. Grossman","doi":"10.1109/MCSE.2010.25","DOIUrl":"https://doi.org/10.1109/MCSE.2010.25","url":null,"abstract":"In the last half of the 20th century, computation has become an indispensible tool in science. Enormous progress in high-performance computational capabilities allow us to solve highly complex mathematical equations with ever-increasing accuracy, providing detailed scientific understanding. The role of quantum-mechanical electronic structure calculations in advancing nano-technology is greatly expanding in recent years, and such computational research has started to play an important role not only in understanding but also for designing new functional materials. In this article, we highlight how such computational methods are being employed for improving upon existing and predicting novel nano-materials for photovoltaic applications.","PeriodicalId":100659,"journal":{"name":"IMPACT of Computing in Science and Engineering","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2010-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90208367","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Reproducible Research: Addressing the Need for Data and Code Sharing in Computational Science","authors":"V. Stodden","doi":"10.1109/MCSE.2010.113","DOIUrl":"https://doi.org/10.1109/MCSE.2010.113","url":null,"abstract":"","PeriodicalId":100659,"journal":{"name":"IMPACT of Computing in Science and Engineering","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2010-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79942494","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Xiang Guo, D. Yan, Jian-rong Fan, Wanze Zhu, Maihe Li
We have used the Geographic Information System’s (GIS) spatial analysis functions and comprehensive fuzzy sets to evaluate and analyze the ecological suitability of the olive trees in Sichuan, China. The over-years experience of olive planting and amelioration data has also been used as an aid to this analysis taking consideration of climate, soil, and topography which are closely related to the olive growing habit. The results are representing the actual distribution of olive while providing alternative adaptive regions for olive growing, thus we are able to offer guidance for the olive cultivation in the region.
{"title":"Evaluating the ecological suitability for Olive tree in Sichuan using GIS and comprehensive fuzzy method: Methodological development and application","authors":"Xiang Guo, D. Yan, Jian-rong Fan, Wanze Zhu, Maihe Li","doi":"10.1109/MCSE.2009.159","DOIUrl":"https://doi.org/10.1109/MCSE.2009.159","url":null,"abstract":"We have used the Geographic Information System’s (GIS) spatial analysis functions and comprehensive fuzzy sets to evaluate and analyze the ecological suitability of the olive trees in Sichuan, China. The over-years experience of olive planting and amelioration data has also been used as an aid to this analysis taking consideration of climate, soil, and topography which are closely related to the olive growing habit. The results are representing the actual distribution of olive while providing alternative adaptive regions for olive growing, thus we are able to offer guidance for the olive cultivation in the region.","PeriodicalId":100659,"journal":{"name":"IMPACT of Computing in Science and Engineering","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2009-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75079803","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Within the rather chaotic atmosphere of scientific research the adoption of a software process, and the structured development of software, can be out of place. It is important to realize that the advancement of science is paramount, and so a balance must always be drawn between the cost and the benefit of the introduction of process into a research environment. This necessity presents a unique set of challenges to software development within the life sciences. These unique challenges are due to the cultural disconnect between life science research and software engineering. This paper outlines these challenges, and also discusses the software process used by the Institute for Systems Biology (ISB) to address them.
{"title":"Managing Chaos: Bridging the cultural divide between engineers and scientists working within the life sciences","authors":"S. Killcoyne, J. Boyle","doi":"10.1109/MCSE.2009.155","DOIUrl":"https://doi.org/10.1109/MCSE.2009.155","url":null,"abstract":"Within the rather chaotic atmosphere of scientific research the adoption of a software process, and the structured development of software, can be out of place. It is important to realize that the advancement of science is paramount, and so a balance must always be drawn between the cost and the benefit of the introduction of process into a research environment. This necessity presents a unique set of challenges to software development within the life sciences. These unique challenges are due to the cultural disconnect between life science research and software engineering. This paper outlines these challenges, and also discusses the software process used by the Institute for Systems Biology (ISB) to address them.","PeriodicalId":100659,"journal":{"name":"IMPACT of Computing in Science and Engineering","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2009-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85312277","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
F. V. Zee, E. Chan, R. V. D. Geijn, E. S. Quintana, G. Quintana-Ortí
As part of the FLAME project, we have been dilligently developing new methodologies for analyzing, designing, and implementing linear algebra libraries. While we did not know it when we started, these techniques appear to solve many of the programmability problems that now face us with the advent of multicore and many-core architectures. These efforts have culminated in a new library, libflame, which strives to replace similar libraries that date back to the late 20th century. With this paper, we introduce the scientific computing community to this library.
{"title":"Introducing: The Libflame Library for Dense Matrix Computations","authors":"F. V. Zee, E. Chan, R. V. D. Geijn, E. S. Quintana, G. Quintana-Ortí","doi":"10.1109/MCSE.2009.154","DOIUrl":"https://doi.org/10.1109/MCSE.2009.154","url":null,"abstract":"As part of the FLAME project, we have been dilligently developing new methodologies for analyzing, designing, and implementing linear algebra libraries. While we did not know it when we started, these techniques appear to solve many of the programmability problems that now face us with the advent of multicore and many-core architectures. These efforts have culminated in a new library, libflame, which strives to replace similar libraries that date back to the late 20th century. With this paper, we introduce the scientific computing community to this library.","PeriodicalId":100659,"journal":{"name":"IMPACT of Computing in Science and Engineering","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2009-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74125035","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Today's e-science, with its extreme-scale scientific applications, marks a turning point for high-end requirements on the compute infrastructure and, in particular, on optical networking resources. Although ongoing research efforts are aimed at exploiting the vast bandwidth of fiber-optic networks to both interconnect resources and enable high-performance applications, challenges continue to arise in the area of the optical control plane. The ultimate goal in this area is to extend the concept of application-driven networking into the optical space, providing unique features that couldn't be achieved otherwise. Many researchers in the e-science community are adopting grid computing to meet their ever-increasing computational and bandwidth needs as well as help them with their globally distributed collaborative efforts. This recent awareness of the network as a prime resource has led to a sharper focus on interactions with the optical control plane, grid middleware, and other applications. This article attempts to explain the rationale for why high-end e-science applications consider optical network resources to be as essential and dynamic as CPU and storage resources in a grid infrastructure and why rethinking the role of the optical control plane is essential for next-generation optical networks.
{"title":"A New Era of Presidential Security: The President and His BlackBerry","authors":"G. Karmous-Edwards","doi":"10.1109/MCSE.2005.32","DOIUrl":"https://doi.org/10.1109/MCSE.2005.32","url":null,"abstract":"Today's e-science, with its extreme-scale scientific applications, marks a turning point for high-end requirements on the compute infrastructure and, in particular, on optical networking resources. Although ongoing research efforts are aimed at exploiting the vast bandwidth of fiber-optic networks to both interconnect resources and enable high-performance applications, challenges continue to arise in the area of the optical control plane. The ultimate goal in this area is to extend the concept of application-driven networking into the optical space, providing unique features that couldn't be achieved otherwise. Many researchers in the e-science community are adopting grid computing to meet their ever-increasing computational and bandwidth needs as well as help them with their globally distributed collaborative efforts. This recent awareness of the network as a prime resource has led to a sharper focus on interactions with the optical control plane, grid middleware, and other applications. This article attempts to explain the rationale for why high-end e-science applications consider optical network resources to be as essential and dynamic as CPU and storage resources in a grid infrastructure and why rethinking the role of the optical control plane is essential for next-generation optical networks.","PeriodicalId":100659,"journal":{"name":"IMPACT of Computing in Science and Engineering","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2009-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77196888","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A distinguishing paradox of your career as a computational scientist or engineer is that you're an amateur programmer who writes programs for money. Due to the effort needed to keep up with the science or engineering part of your life, you'll never have the time to attend all the conferences or fully keep up as a computer scientist. But with a little effort, you can really learn the main things you need to know to work like a professional.
{"title":"So Sue Me","authors":"P. Dubois","doi":"10.1109/MCSE.2006.121","DOIUrl":"https://doi.org/10.1109/MCSE.2006.121","url":null,"abstract":"A distinguishing paradox of your career as a computational scientist or engineer is that you're an amateur programmer who writes programs for money. Due to the effort needed to keep up with the science or engineering part of your life, you'll never have the time to attend all the conferences or fully keep up as a computer scientist. But with a little effort, you can really learn the main things you need to know to work like a professional.","PeriodicalId":100659,"journal":{"name":"IMPACT of Computing in Science and Engineering","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2006-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76625142","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Discussions on Sonoluminescence","authors":"J. Ferrero","doi":"10.1109/MCSE.2005.75","DOIUrl":"https://doi.org/10.1109/MCSE.2005.75","url":null,"abstract":"","PeriodicalId":100659,"journal":{"name":"IMPACT of Computing in Science and Engineering","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2005-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72588424","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Most CiSE readers have probably used Maple, Mathematica, or Matlab for several years. With this review series, our goal is to help you now decide whether one of the others is better suited to your temperament and current practice than your original choice. For those of you new to integrative computing packages, our goal is to enable you to make an informed first choice. In this installment, we begin to examine how these tool packages serve the professional work of undergraduate education.
{"title":"Technology Reviews: 3Ms for Instruction: Reviews of Maple, Mathematica, and Matlab","authors":"N. Chonacky, D. Winch","doi":"10.1109/MCSE.2005.43","DOIUrl":"https://doi.org/10.1109/MCSE.2005.43","url":null,"abstract":"Most CiSE readers have probably used Maple, Mathematica, or Matlab for several years. With this review series, our goal is to help you now decide whether one of the others is better suited to your temperament and current practice than your original choice. For those of you new to integrative computing packages, our goal is to enable you to make an informed first choice. In this installment, we begin to examine how these tool packages serve the professional work of undergraduate education.","PeriodicalId":100659,"journal":{"name":"IMPACT of Computing in Science and Engineering","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2005-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77708549","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Special Thanks to CiSE’S Reviewers","authors":"N. Chonacky","doi":"10.1109/MCSE.2005.22","DOIUrl":"https://doi.org/10.1109/MCSE.2005.22","url":null,"abstract":"","PeriodicalId":100659,"journal":{"name":"IMPACT of Computing in Science and Engineering","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2005-01-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91289935","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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