Accelerating Scientific Discovery Through Computation and Visualization II

James S Sims; William L George; Steven G Satterfield; Howard K Hung; John G Hagedorn; Peter M Ketcham; Terence J Griffin; Stanley A Hagstrom; Julien C Franiatte; Garnett W Bryant; W Jaskólski; Nicos S Martys; Charles E Bouldin; Vernon Simmons; Oliver P Nicolas; James A Warren; Barbara A Am Ende; John E Koontz; B James Filla; Vital G Pourprix; Stefanie R Copley; Robert B Bohn; Adele P Peskin; Yolanda M Parker; Judith E Devaney

doi:10.6028/jres.107.019

Accelerating Scientific Discovery Through Computation and Visualization II

J Res Natl Inst Stand Technol. 2002 Jun 1;107(3):223-45. doi: 10.6028/jres.107.019. Print 2002 May-Jun.

Authors

James S Sims¹, William L George¹, Steven G Satterfield¹, Howard K Hung¹, John G Hagedorn¹, Peter M Ketcham¹, Terence J Griffin¹, Stanley A Hagstrom², Julien C Franiatte¹, Garnett W Bryant¹, W Jaskólski³, Nicos S Martys¹, Charles E Bouldin¹, Vernon Simmons¹, Oliver P Nicolas¹, James A Warren¹, Barbara A Am Ende¹, John E Koontz⁴, B James Filla⁴, Vital G Pourprix¹, Stefanie R Copley⁴, Robert B Bohn¹, Adele P Peskin⁴, Yolanda M Parker¹, Judith E Devaney¹

Affiliations

¹ National Institute of Standards and Technology, Gaithersburg, MD 20899-001.
² Department of Chemistry, Indiana University, Bloomington, Indiana 47405.
³ Instytut Fizyki UMK, Grudziadzka 5, 87-100 Torun, Poland.
⁴ National Institute of Standards and Technology, Boulder, CO 80305.

Abstract

This is the second in a series of articles describing a wide variety of projects at NIST that synergistically combine physical science and information science. It describes, through examples, how the Scientific Applications and Visualization Group (SAVG) at NIST has utilized high performance parallel computing, visualization, and machine learning to accelerate research. The examples include scientific collaborations in the following areas: (1) High Precision Energies for few electron atomic systems, (2) Flows of suspensions, (3) X-ray absorption, (4) Molecular dynamics of fluids, (5) Nanostructures, (6) Dendritic growth in alloys, (7) Screen saver science, (8) genetic programming.

Keywords: FEFF; FeffMPI; Hylleraas-Configuration Interaction; Lennard-Jones; QDPD; discovery science; genetic programming; immersive environments; nanostructures; parallel computing; scientific visualization; screen saver science.