Hubertus van Dam
HPC Applications Architect, ALD's Office, Energy and Photon Sciences Directorate
Brookhaven National Laboratory
Energy and Photon Sciences Directorate
Bldg. 734, Room 114
P.O. Box 5000
Upton, NY 11973-5000
(631) 344-6020
hvandam@bnl.gov
Preferred Gender Pronouns (PGPs): he, him, his
Originally trained in Chemical Engineering I moved on and took a PhD in Theoretical Chemistry. My PhD work involved method development for describing electron correlation, in particular Multi-Reference Moller-Plesset (MRMP) and Multi-Reference Coupled Electron Pair Approximation (MRCEPA) methods. Throughout my career I worked on scientific user codes such as GAMESS-UK and NWChem, mainly developing Density Functional Theory (DFT) capabilities.
Since joining Brookhaven National Laboratory I have been involved with developing the next generation of computational chemistry codes for exascale supercomputers in the NWChemEx project. I have also broadened my work looking at performance analysis and online data analysis in the CODAR project. In addition I am involved with projects looking to support work at NSLS-II. The latter activities have looked at reproducibility, and natural language processing for scientific literature. Most recently I have been involved with research into therapeutics for COVID-19 as part of the National Virtual Biotechnology Laboratory (NVBL).
Education | Appointments | Publications
Education
- PhD, Theoretical Chemistry, Utrecht University, The Netherlands (1997)
- MSc, Chemistry, Radboud University Nijmegen, The Netherlands (1993)
- BSc, Chemical Engineering, Fontys Hogeschool Eindhoven, The Netherlands (1989)
Professional Appointments
- HPC Application architect, Condensed Matter Physics Department/Computational Science Laboratory, Brookhaven National Laboratory, 2015 – present
- Scientist, Molecular Science Computing, Pacific Northwest National Laboratory, 2009-2015.
- Higher Scientific Officer, Computational Science and Engineering Department, Science & Technology Facilities Council, United Kingdom, 1998-2009.
- Postdoctoral Researcher, Chemistry Department, Humboldt University in Berlin, Germany, 1997-1998.
Selected Publications
- Silverstein DW, Govind N, van Dam HJJ, Jensen L (2013) Simulating One-Photon Absorption and Resonance Raman Scattering Spectra Using Analytical Excited State Energy Gradients within Time-Dependent Density Functional Theory. Journal of Chemical Theory and Computation 9:5490–5503. doi: 10.1021/ct4007772
- Van Dam HJJ, Vishnu A, de Jong WA (2013) A Case for Soft Error Detection and Correction in Computational Chemistry. Journal of Chemical Theory and Computation 9:3995–4005. doi: 10.1021/ct400489c
- Van Dam HJJ, Vishnu A, de Jong WA (2010) Designing a Scalable Fault Tolerance Model for High Performance Computational Chemistry: A Case Study with Coupled Cluster Perturbative Triples. Journal of Chemical Theory and Computation 7:66–75. doi: 10.1021/ct100439u
- De Jong WA, Bylaska E, Govind N, Janssen CL, Kowalski K, Müller T, Nielsen IMB, van Dam HJJ, Veryazov V, Lindh R (2010) Utilizing high performance computing for chemistry: parallel computational chemistry. Physical Chemistry Chemical Physics 12:6896. doi: 10.1039/c002859b
- Brabec J, Bhaskaran-Nair K, Kowalski K, Pittner J, van Dam HJJ (2012) Towards large-scale calculations with State-Specific Multireference Coupled Cluster methods: Studies on dodecane, naphthynes, and polycarbenes. Chemical Physics Letters 542:128–133. doi: 10.1016/j.cplett.2012.05.064
- Van Dam HJJ (2016) A comparison of different methods to implement higher order derivatives of density functionals. doi: 10.2172/1336042
- Valiev M, Bylaska EJ, Govind N, Kowalski K, Straatsma TP, Van Dam HJJ, Wang D, Nieplocha J, Apra E, Windus TL, de Jong WA (2010) NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations. Computer Physics Communications 181:1477–1489. doi: 10.1016/j.cpc.2010.04.018
- Dam HJJ van, Guest MF, Sherwood P, Thomas JMH, Lenthe JH van, Lingen JN. van, Bailey CL, Bush IJ (2006) Large scale electronic structure calculations in the study of the condensed phase. Journal of Molecular Structure: THEOCHEM 771:33–41. doi: 10.1016/j.theochem.2006.04.040
- Guest * MF, Bush IJ, Van Dam HJJ, Sherwood P, Thomas JMH, Van Lenthe JH, Havenith RWA, Kendrick J (2005) The GAMESS-UK electronic structure package: algorithms, developments and applications. Molecular Physics 103:719–747. doi: 10.1080/00268970512331340592
- De Jonge MR, Vinkers HM, van Lenthe JH, Daeyaert F, Bush IJ, van Dam HJJ, Sherwood P, Guest MF, Siebes APJM, Berthold MR, Glen RC, Feelders AJ (2007) Ab Initio potential grid based docking: From High Performance Computing to In Silico Screening. AIP Conference Proceedings. doi: 10.1063/1.2793399
- Xie C, Jeong W, Matyasfalvi G, Van Dam H, Mueller K, Yoo S, Xu W (2019) Exploratory Visual Analysis of Anomalous Runtime Behavior in Streaming High Performance Computing Applications. Computational Science – ICCS 2019 153–167. doi: 10.1007/978-3-030-22734-0_12
- Pouchard L, Malik A, Dam HV, Xie C, Xu W, Van Dam KK (2017) Capturing provenance as a diagnostic tool for workflow performance evaluation and optimization. 2017 New York Scientific Data Summit (NYSDS). doi: 10.1109/nysds.2017.8085043
Brookhaven National Laboratory
Energy and Photon Sciences Directorate
Bldg. 734, Room 114
P.O. Box 5000
Upton, NY 11973-5000
(631) 344-6020
hvandam@bnl.gov
