語系:
繁體中文
English
說明(常見問題)
圖資館首頁
登入
回首頁
切換:
標籤
|
MARC模式
|
ISBD
High Performance Computational Chemi...
~
Ozog, David M.
High Performance Computational Chemistry: Bridging Quantum Mechanics, Molecular Dynamics, and Coarse-Grained Models.
紀錄類型:
書目-電子資源 : Monograph/item
正題名/作者:
High Performance Computational Chemistry: Bridging Quantum Mechanics, Molecular Dynamics, and Coarse-Grained Models.
作者:
Ozog, David M.
出版者:
Ann Arbor : ProQuest Dissertations & Theses, 2017
面頁冊數:
259 p.
附註:
Source: Dissertation Abstracts International, Volume: 78-09(E), Section: B.
附註:
Adviser: Allen D. Malony.
Contained By:
Dissertation Abstracts International78-09B(E).
標題:
Computer science.
電子資源:
http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10252897
ISBN:
9781369753219
High Performance Computational Chemistry: Bridging Quantum Mechanics, Molecular Dynamics, and Coarse-Grained Models.
Ozog, David M.
High Performance Computational Chemistry: Bridging Quantum Mechanics, Molecular Dynamics, and Coarse-Grained Models.
- Ann Arbor : ProQuest Dissertations & Theses, 2017 - 259 p.
Source: Dissertation Abstracts International, Volume: 78-09(E), Section: B.
Thesis (Ph.D.)--University of Oregon, 2017.
The past several decades have witnessed tremendous strides in the capabilities of computational chemistry simulations, driven in large part by the extensive parallelism offered by powerful computer clusters and scalable programming methods in high performance computing (HPC). However, such massively parallel simulations increasingly require more complicated software to achieve good performance across the vastly diverse ecosystem of modern heterogeneous computer systems. Furthermore, advanced "multi-resolution" methods for modeling atoms and molecules continue to evolve, and scientific software developers struggle to keep up with the hardships involved with building, scaling, and maintaining these coupled code systems.
ISBN: 9781369753219Subjects--Topical Terms:
199325
Computer science.
High Performance Computational Chemistry: Bridging Quantum Mechanics, Molecular Dynamics, and Coarse-Grained Models.
LDR
:03033nmm a2200325 4500
001
523869
005
20180517120323.5
008
180709s2017 ||||||||||||||||| ||eng d
020
$a
9781369753219
035
$a
(MiAaPQ)AAI10252897
035
$a
(MiAaPQ)oregon:11773
035
$a
AAI10252897
040
$a
MiAaPQ
$c
MiAaPQ
100
1
$a
Ozog, David M.
$3
795310
245
1 0
$a
High Performance Computational Chemistry: Bridging Quantum Mechanics, Molecular Dynamics, and Coarse-Grained Models.
260
1
$a
Ann Arbor :
$b
ProQuest Dissertations & Theses,
$c
2017
300
$a
259 p.
500
$a
Source: Dissertation Abstracts International, Volume: 78-09(E), Section: B.
500
$a
Adviser: Allen D. Malony.
502
$a
Thesis (Ph.D.)--University of Oregon, 2017.
520
$a
The past several decades have witnessed tremendous strides in the capabilities of computational chemistry simulations, driven in large part by the extensive parallelism offered by powerful computer clusters and scalable programming methods in high performance computing (HPC). However, such massively parallel simulations increasingly require more complicated software to achieve good performance across the vastly diverse ecosystem of modern heterogeneous computer systems. Furthermore, advanced "multi-resolution" methods for modeling atoms and molecules continue to evolve, and scientific software developers struggle to keep up with the hardships involved with building, scaling, and maintaining these coupled code systems.
520
$a
This dissertation describes these challenges facing the computational chemistry community in detail, along with recent solutions and techniques that circumvent some primary obstacles. In particular, I describe several projects and classify them by the 3 primary models used to simulate atoms and molecules: quantum mechanics (QM), molecular mechanics (MM), and coarse-grained (CG) models. Initially, the projects investigate methods for scaling simulations to larger and more relevant chemical applications within the same resolution model of either QM, MM, or CG. However, the grand challenge lies in effectively bridging these scales, both spatially and temporally, to study richer chemical models that go beyond single-scale physics and toward hybrid QM/MM/CG models. This dissertation concludes with an analysis of the state of the art in multiscale computational chemistry, with an eye toward improving developer productivity on upcoming computer architectures, in which we require productive software environments, enhanced support for coupled scientific workflows, useful abstractions to aid with data transfer, adaptive runtime systems, and extreme scalability.
520
$a
This dissertation includes previously published and co-authored material, as well as unpublished co-authored material.
590
$a
School code: 0171.
650
4
$a
Computer science.
$3
199325
650
4
$a
Chemistry.
$3
188628
690
$a
0984
690
$a
0485
710
2
$a
University of Oregon.
$b
Computer and Information Science.
$3
795311
773
0
$t
Dissertation Abstracts International
$g
78-09B(E).
790
$a
0171
791
$a
Ph.D.
792
$a
2017
793
$a
English
856
4 0
$u
http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10252897
筆 0 讀者評論
全部
電子館藏
館藏
1 筆 • 頁數 1 •
1
條碼號
館藏地
館藏流通類別
資料類型
索書號
使用類型
借閱狀態
預約狀態
備註欄
附件
000000148120
電子館藏
1圖書
學位論文
TH 2017
一般使用(Normal)
在架
0
1 筆 • 頁數 1 •
1
多媒體
多媒體檔案
http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10252897
評論
新增評論
分享你的心得
Export
取書館別
處理中
...
變更密碼
登入