MRI Acquisition: Multi-Environment Research Computer for Exploration and Discovery (MERCED) Cluster
MRI Acquisition: Multi-Environment Research Computer for Exploration and Discovery (MERCED) Cluster
批准号:
1429783
负责人:
Hrant Hratchian
金额:
$51.58万
依托单位国家:
美国
项目类别:
Standard Grant
财政年份:
2014
资助国家:
美国
项目状态:
已结题
起止时间:
2014-08-01 至 2017-07-31
中文摘要
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英文摘要
Scientific computing plays a central role in knowledge discovery and scientific advancement. Over 13% of tenured/tenure-track faculty at the University of California Merced (UCM) specialize in areas focused on computational science. This expertise at UCM cuts through the university's three schools and includes faculty-led labs in the natural sciences, engineering, and social sciences.This proposal seeks support for the acquisition of a shared high-performance computing (HPC) cluster named the Multi-Environment Research Computer for Exploration and Discovery (MERCED). The cluster includes heterogeneous nodes, including nodes with large memory, nodes with large storage space, and GPU nodes. The three specific research areas benefit from this cluster, including modeling and simulation of complex systems, data enabled science, and numerical optimization. In the simulation of complex systems the cluster would advance research in high-performance molecular dynamics, computations of atomistic interactions for friction modeling, first principles simulations of chemical reactions and chemical biology, and fluid dynamics. In data enabled study, the cluster would impact the research in computational system biology, such as handling high-throughput genomics data, cognitive sciences, such as the evolution of language in human populations, history and world culture, such as integration of many datasets representing multiple spatial, temporal and thematic scales and permitting analysis and spatial visualization of this historical data in human affairs, and using GPU computing for speeding up the performance of database systems. In numerical optimization, the cluster would enhance the research in optimizing electric grid, GPU computing for 3D data processing, and signal reconstruction algorithms. The cluster enhances the educational and outreach activities at UCM as well as in the nearby universities.
期刊论文(5)
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Using projection operators with maximum overlap methods to simplify challenging self‐consistent field optimization
使用具有最大重叠方法的投影算子来简化具有挑战性的自洽场优化
DOI:
10.1002/jcc.26797
发表时间:
2021
期刊:
Journal of Computational Chemistry
影响因子:
3
作者:
[Corzo, Hector H., Abou Taka, Ali, Pribram‐Jones, Aurora, Hratchian, Hrant P.]
通讯作者:
Hratchian, Hrant P.
A density functional theory investigation of the reaction of water with Ce2O−
水与 Ce2O 反应的密度泛函理论研究
DOI:
10.1016/j.comptc.2022.113603
发表时间:
2022
期刊:
Computational and Theoretical Chemistry
影响因子:
2.8
作者:
[Harb, Hassan, Hratchian, Hrant P.]
通讯作者:
Hratchian, Hrant P.
DOI:
10.1021/acs.joc.2c00611
发表时间:
2022-06-16
期刊:
JOURNAL OF ORGANIC CHEMISTRY
影响因子:
3.6
作者:
[Baker, Sarah I., Yaghoubi, Mahshid, Baxter, Ryan D.]
通讯作者:
Baxter, Ryan D.
Comparison of Linear Response Theory, Projected Initial Maximum Overlap Method, and Molecular Dynamics-Based Vibronic Spectra: The Case of Methylene Blue
线性响应理论、投影初始最大重叠法和基于分子动力学的振动光谱的比较:以亚甲基蓝为例
DOI:
10.1021/acs.jctc.1c01127
发表时间:
2022
期刊:
Journal of Chemical Theory and Computation
影响因子:
5.5
作者:
[Abou Taka, Ali, Lu, Shao-Yu, Gowland, Duncan, Zuehlsdorff, Tim J., Corzo, Hector H., Pribram-Jones, Aurora, Shi, Liang, Hratchian, Hrant P., Isborn, Christine M.]
通讯作者:
Isborn, Christine M.
New Photoelectron–Valence Electron Interactions Evident in the Photoelectron Spectrum of Gd 2 O –
Gd 2 O 光电子能谱中明显的新光电子 — 价电子相互作用 —
DOI:
10.1021/acs.jpca.1c07818
发表时间:
2021
期刊:
The Journal of Physical Chemistry A
影响因子:
--
作者:
[Mason, Jarrett L., Harb, Hassan, Abou Taka, Ali, Huizenga, Caleb D., Corzo, Hector H., Hratchian, Hrant P., Jarrold, Caroline Chick]
通讯作者:
Jarrold, Caroline Chick
Planning: PREC: The UC Merced/MolSSI Chemical Computation and Theory Pathway Program
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批准号:2335166
-
项目类别:Standard Grant
-
资助金额:$18.4万
-
财政年份:2023
-
负责人:Hrant Hratchian
-
依托单位:
Graduate Research Fellowship Program (GRFP)
-
批准号:2139297
-
项目类别:Fellowship Award
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资助金额:$36.8万
-
财政年份:2021
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负责人:Hrant Hratchian
-
依托单位:
MRI: Acquisition of Pinnacles -- Raising Research Computing to New Heights in California's Central Valley
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批准号:2019144
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项目类别:Standard Grant
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资助金额:$70.0万
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财政年份:2020
-
负责人:Hrant Hratchian
-
依托单位:
CAREER: Development of Efficient Spin Projection Models for Applications to Transition Metal Catalysis
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批准号:1848580
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项目类别:Standard Grant
-
资助金额:$62.5万
-
财政年份:2019
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负责人:Hrant Hratchian
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依托单位:
海外基金