| Personal Data |
| Name: |
Andreas W. Götz |
| Nationalities: |
German, Italian |
| Place of birth: |
Nürnberg, Germany |
| |
| Appointments |
| since 07/23 |
Associate Research Scientist at the San Diego Supercomputer
Center, leading a research group in data-driven and
high-performance computational chemistry.
|
| since 01/22 |
Member of the Board of Directors, Treasurer, and scientific advisor, ATTMOS, Inc. |
| 01/22 |
Co-Founder of ATTMOS, Inc. |
| 07/17-06/23 |
Assistant Research Scientist at the San Diego Supercomputer
Center, leading a research group in data-driven and
high-performance computational chemistry.
|
| 07/11-06/17 |
Assistant Project Scientist at the San Diego Supercomputer Center,
working on atomistic (bio)molecular simulation methods, high-performance
and data intensive computing.
|
| |
| Professional Preparation |
| 06/09-06/11 |
Postdoctoral researcher working on QM and QM/MM simulation methods at
the San Diego Supercomputer Center in the group of Prof. R. Walker.
|
| 11/06-04/09 |
Postdoctoral researcher working on frozen density embedding in density
functional theory at the Vrije Universiteit Amsterdam (The
Netherlands) in the group of Prof. Dr. L. Visscher.
|
| 09/05-10/06 |
Postdoctoral researcher working in the area of time-dependent
density functional theory and the optimized effective potential
method at the Friedrich-Alexander-University of
Erlangen-Nürnberg (Germany) in the group of
Prof. Dr. A. Görling.
|
| 11/01-08/05 |
PhD studies in Theoretical Chemistry on the topic Density
functional methods for the calculation of large molecules
at the Friedrich-Alexander-University of Erlangen-Nürnberg
(Germany) under the supervision of Prof. Dr. B.A. Hess (deceased) and
Prof. Dr. A. Görling.
|
| 10/95-10/01 |
Chemistry studies at the Friedrich-Alexander-University of
Erlangen-Nürnberg (Germany)
Diplomarbeit (master's thesis) in Theoretical Chemistry under
the supervision of Prof. Dr. B.A. Hess
Diplom (M.S.) degree with honours |
| 04/98-06/98 |
Study visit in the group of Prof. Dr. D. Braga at the University
of Bologna (Italy)
Research Field Crystal engineering of organic-organometallic
compounds
|
| 09/87-06/95 |
Sigena-Gymnasium (high school), Nürnberg (Germany) |
| 09/83-07/87 |
Elementary school Wiesenschule, Nürnberg (Germany) |
| |
| Awards |
| 06/19 |
SDSC 2019 Pi Person of the Year Award |
| 11/18 |
Lenovo University AI Innovation Challenge Award |
| 04/12 |
UCSD International Scholar Spotlight |
| 07/02 |
Zerweck prize of the Friedrich-Alexander-University of
Erlangen-Nürnberg for excellence in the Diplom exam (final
exams) |
|
Prize of the "Alumni of Chemistry Studies at the
Friedrich-Alexander-University of Erlangen-Nürnberg" for the
Diplomarbeit (master's thesis) |
| 06/95 |
Book prize of the "Fonds der Chemischen Industrie" for the
chemistry A-levels |
| |
| Grants, Fellowships, Funding |
| 07/24 |
NSF award #OAC-2404323 (Co-PI, with Co-PIs Subhashini Sivagnanam, Igor Sfiligoi, Christopher Irving, and PI Mahidhar Tatineni): Category II: Democratizing the Accelerator Ecosystem for Science and Discovery.
|
| 11/23 |
Intel award to continue the oneAPI Center of Excellence at the San Diego Supercomputer Center (PI). Focus of the center is to enable high-performance molecular dynamics simulations in the Amber biomolecular simulations software package using SYCL via oneAPI.
|
11/22 |
Intel award to establish oneAPI Center of Excellence at the San Diego Supercomputer Center (PI). Focus of the center is to enable high-performance molecular dynamics simulations in the Amber biomolecular simulations software package using SYCL via oneAPI.
|
| 09/22 |
NSF award #OAC-2230127 (Co-PI, with Co-PIs Paul Rodriguez, Robert Sinkovits, Rick Wagner, and PI Mary Thomas): CyberTraining: CIP: Training and Developing a Research Computing and Data CI Professionals (RCD-CIP) Community.
|
| 07/22 |
NSF award #OAC-2209717 (Co-PI, with Co-PIs Metin Aktulga, Darrin York, and PI Kenneth Merz): Collaborative Research: Frameworks: Interoperable High-Performance Classical, Machine Learning and Quantum Free Energy Methods in AMBER.
|
| 07/19 |
NSF XSEDE computer time grant CHE130010 renewal (value of $32,130) (PI): Molecular dynamics and quantum chemistry from atmospheric chemistry to biomolecules.
|
| 10/18 |
NSF-CAICE #CHE-1801971 (Center for Aerosol Impacts on Chemistry of the Environment), renewed for 5 years (I am CAICE Faculty, CCI PI is Kim Prahter):
Accurate molecular simulations of atmospheric gases and sea spray aerosols using many-body potentials based on machine learning techniques.
|
| 09/18 |
NSF award #OAC-1835144 (Co-PI, with PI Kenneth Merz):
Elements: Software: NSCI: Efficient GPU Enabled QM/MM Calculations: AMBER Coupled with QUICK.
|
| 10/17 |
NSF CAICE #CHE-1305427 (Center for Aerosol Impacts on Chemistry of the Environment, PI Kim Prahter), 1 year project awarded:
Simulations of Solubility and Reactivity of N2O5 at Aqueous Interfaces.
|
| 10/17 |
NSF XSEDE computer time grant CHE130010 renewal (value of $26,596) (PI): Molecular dynamics and quantum chemistry of biomolecules and materials.
|
| 04/17 |
NSF award #ACI-1642336 (Co-PI, with Co-PI Andrea Zonca, PI
Francesco Paesani):
SI2-SSE: Enabling Chemical Accuracy in Computer Simulations: An
Integrated Software Platform for Many-Body Molecular Dynamics
|
| 01/17 |
National Institutes of Health (NIH) award R01 GM100934 renewed
(UCSD PI), with Louis Noodleman (TSRI, lead PI):
Quantum chemistry of proton pumping by cytochrome c oxidases.
|
| 01/16 |
NSF XSEDE grant renewal of 659k SUs (value of $30,008) (PI): QM and QM/MM
simulations of biomolecular systems.
|
| 07/15 |
UC-MEXUS CONACYT award of $24,920 (PI), with Juan Rodriguez from
IPN, Mexico (co-PI):
Multiscale simulations of molecular donor-acceptor structures for the
design of high-performance organic solar cells
|
| 01/15 |
NSF award #1416571 of $299,205 (PI): International Collaboration in
Chemistry: CDS&E: Multiscale Simulations of Bifunctional Catalysis
|
| 01/15 |
NSF XSEDE grant of 556k SUs (value of $25,224) (PI): QM and QM/MM
simulations of biomolecular systems.
|
| 09/14 |
Intel Parallel Computing Center established at SDSC (Co-PI).
|
| 10/13 |
DOE National Renewable Energy Laboratory (NREL) 2-year subcontract (PI):
Advanced quantum and molecular mechanical methods development.
|
| 07/13 |
NSF XSEDE supplemental grant of 755k SUs (PI): QM and QM/MM simulations of
biomolecular systems.
|
| 06/13 |
NSF XSEDE grant of 100k SUs (PI): XSEDE student engagement: Effect of
numerical noise on molecular dynamics simulations of enzymes.
|
| 12/12 |
NSF XSEDE grant of 1.2m SUs (Co-PI): QM and QM/MM simulations of
biomolecular systems.
|
| 06/12 |
NSF XSEDE grant of 270k SUs (PI): Understanding ion solvation at the
air/water interface from adaptive QM/MM molecular dynamics simulations.
|
| 04/12 |
National Institutes of Health (NIH) grant (Senior Key Personnel):
Quantum chemistry of proton pumping by cytochrome c oxidases.
|
| 09/11 |
NSF TeraGrid grant of 349k SUs (Co-PI): Family 7 and Family 61 cellulose
degrading enzymes: Understanding the catalytic function.
|
| 03/11 |
DOE Scientific Discoveries through Advanced Computing (SciDAC) /
National Renewable Energy Laboratory (NREL) subcontract (PI): Advanced
QM and MM computational methods development.
|
| 02/11 |
UCSD TRO (Triton research opportunities) grant of $23,850 and 164k SUs
(Co-PI): Development and application of parallel QM/MM methods for
molecular dynamics simulations of heterogeneous chemical reactions on
atmospheric aerosols.
|
| 01/11 |
NSF TeraGrid grant of 1,475k SUs (Co-PI): Development and application
of advanced classical and QM/MM molecular dynamics algorithms for
simulation of condensed phase biological systems.
|
| 10/10 |
NSF TeraGrid startup grant of 188k SUs (PI): New QM/MM approaches for
high performance molecular dynamics simulations of condensed phase
biological systems.
|
| 09/10 |
DEISA/TeraGrid grant for the participation in the School on HPC
Challenges in Computational Sciences in Acireale, Italy |
| 08/03 |
DAAD (German Academic Exchange Service) grant for the
participation in the European Summerschool in Quantum Chemistry
(ESQC-03) |
| 07/03-08/05 |
Scholar of e-fellows.net |
| 05/02-08/05 |
Scholar of the graduate college 312 Homogener und
heterogener Elektronentransfer (Homogeneous and
heterogeneous electron transfer) |
| 11/01-04/02 |
PhD scholarship of the graduate college 312 Homogener und
heterogener Elektronentransfer (Homogeneous and
heterogeneous electron transfer) |
| |
| Synergistic activities |
| Co-developer of the ADF density functional software package |
| Co-developer of the AMBER molecular dynamics software package |
| Served on NSF review panels (2015, 2022, 2022) and site visits (2019, 2020) |
| Ad-hoc reviewer NSF, DOE, ACS Petroleum Research Fund, NWO (Dutch Science Foundation), EU Marie Curie fellowships, Wellcome trust / DBT India Alliance |
| Peer reviewer for Journal of Chemical Theory and Computation |
| Peer reviewer for Journal of Computational Chemistry |
| Peer reviewer for Journal of Chemical Physics |
| Peer reviewer for Journal of Physical Chemistry Letters |
| Peer reviewer for Biomacromolecules |
| Peer reviewer for Computer Physics Communications |
| Peer reviewer for Journal of Parallel and Distributed Computing |
| Peer reviewer for International Journal of High Performance Computing Applications |
| Peer reviewer for many other journals |
| since 11/22 |
Director, Intel oneAPI Center of Excellence at the San Diego Supercomputer Center, University of California San Diego |
| since 02/18 |
Member, SDSC Industry Partners Program at the San Diego Supercomputer Center |
| since 10/14 |
Co-Director of the Intel Parallel Computing Center at SDSC |
| 06/13 - 06/21 |
Co-Director of the Nvidia CUDA Teaching Center at SDSC |
| 05/23 |
Symposium organization, "Theoretical aspects of bioinorganic chemistry - From Machine Learning to Quantum Chemistry", CanBIC-8, The 8th Georgian Bay International Conference on Bioinorganic Chemistry, Parry Sound (ON), Canada.
|
| 03/16 |
Symposium organization, "Computational Chemistry Across Catalysis", 251st ACS National Meeting and Exposition, San Diego, CA, USA.
|
| 11/13 |
Organization of a CUDA on Campus GPU computing event at SDSC (2 day
symposium and workshop). |
| 07/13 |
Judge, poster session of the XSEDE 13 conference. |
| 08/11 |
Organization of an AMBER
workshop at ECNU in Shanghai, China. |
| 03/11 |
Organization of an ADF workshop at SDSC. |
| |
| Student supervision / postdoctoral scholar advisor |
| since 02/20 |
Rupin Mittal (high school intern) |
| since 06/19 |
Manjari Senthilkumar (high school intern, REHS 19 program and volunteer) |
| since 07/19 |
Attila Fekete (postdoctoral scholar) |
| since 05/19 |
Vinicius Wilian D Cruzeiro (postdoctoral scholar) |
| since 10/18 |
Yu Ling (Teffanie) Goh (undergraduate student) |
| since 04/18 |
Ethan Bull-Vulpe (undergraduate student) |
| since 06/17 |
Yaoguang Zhai (graduate student) |
| 05/18-12/19 |
Spencer Hamilton (undergraduate intern, visiting from Palomar College) |
| 06/19-08/19 |
Jake Sager (REHS 19 high school intern) |
| 06/18-07/19 |
Ronak Roy (high school intern, SDSC REHS and UCSD MAPS programs) |
| 11/17-04/19 |
Derek Tse (undergraduate student) |
| 10/18-12/18 |
Ganesh Ranganath (graduate student intern) |
| 06/18-08/18 |
Tim Tan (visiting undergraduate from Tongji University, Shanghai) |
| 06/18-08/18 |
Aemilia Russ, April Cheng, Conor Sefkow, Ronak Roy (REHS 18 summer interns) |
| 06/18-07/18 |
Stanislav Simko (visiting graduate student from Utrecht University, Netherlands) |
| 11/17-06/18 |
Nathaniel Danandeh (undergraduate student) |
| 01/18-05/18 |
Sandeep Kumar Reddy (postdoctoral scholar) |
| 02/17-05/18 |
Thuong Nguyen (postdoctoral scholar) |
| 04/17-02/18 |
Oliver Hamto (graduate student) |
| 11/17 |
Teri Lambros (graduate rotation student) |
| 06/17-07/17 |
Brian Hoh, Ian Wildenhain (REHS 17 summer interns) |
| 07/16-06/17 |
Yu-Ching Hu (graduate student) |
| 04/17 |
Benjamin Schweitzer (visiting graduate student from ENS Lyon, France) |
| 07/16 |
Johannes Brust (visiting graduate student from UC Merced) |
| 06/16-09/17 |
Ryan Nemiroff (REHS 16 summer intern, student assistant) |
| 11/16-06/17 |
Aage Skjevik (postdoctoral scholar) |
| 06/16-03/17 |
Jamie Smith (REHS 16 summer intern, student assistant) |
| 06/16-07/16 |
Erwin Ni (REHS 16 summer intern) |
| 01/16-02/16 |
Rodrigo Ferreira de Morais (postdoctoral scholar, visiting from ENS Lyon) |
| 11/13-02/16 |
Longhua Yang (visiting graduate student from China) |
| 04/14-09/15 |
Perri Jane Needham (postdoctoral scholar) |
| 06/15-07/15 |
Grace Li, Ryan Nemiroff (REHS 15 summer interns) |
| 06/14-08/14 |
Pedro D. Bello-Maldonado, FIU (XSEDE-SI14 graduate student internship) |
| 06/14-08/14 |
Prathyush Katukojwala, Pietro Sette, Evan Wildenhain (REHS 14 summer
internship at SDSC) |
| 08/13-09/13 |
Dogancan Yarka (Visiting undergraduate student) |
| 06/13-08/13 |
Rahul Nori (XSEDE-SI13 graduate internship at SDSC) |
| 06/13-08/13 |
Stephen Clark (REHS13 summer internship at SDSC) |
| 12/12-08/13 |
Keshav Tadimeti (High school intern and REHS13 summer internship at SDSC) |
| 06/12-08/12 |
Matthew Clark (XSEDE-SI12 undergrad internship at SDSC) |
| 06/12-07/12 |
Roger Ouyang and Balachandar Kesavan (REHS12 high-school summer internship at SDSC) |
| 02/11-08/11 |
Matthew Clark (High-school internship at SDSC) |
| 07/11-08/11 |
Mike Wu (REHS11 high-school summer internship at SDSC) |
| 09/10 |
Ben Madej (PhD rotation student at SDSC) |
| 06/10-08/10 |
Matthew Clark and Prithvi Undavalli (LSSI summer internship at SDSC) |
| 02/07-06/10 |
S. Maya Beyhan (PhD thesis, day-to-day supervision) |
| 06/08-06/09 |
Patricia Torres Celis (Master thesis) |
| 02/09-05/09 |
Henk van Lingen (undergraduate research project) |
| 06/06-09/06 |
Arjen J. Jakobi and Peter R. Tentscher (undergraduate research project) |
| 02/06-05/06 |
Sebastian Lacher (Bachelor thesis) |
| |
| Participation in workshops and conferences |
|
list not updated since 2015 |
| 05/2015 |
CanBIC-5: 5th Georgian Bay International Conference on Bioinorganic
Chemistry, Parry Sound (ON), Canada |
| 02/2015 |
AMBER developer meeting, University of Florida, Gainesville (FL), USA |
| 01/2014 |
AMBER developer meeting, Stony Brook University, Stony Brook (NY), USA |
| 12/2013 |
Workshop "High-Performance Tensor Software for Scientific Computing", Laguna Beach (CA), USA |
| 11/2013 |
SDSC CUDA on Campus GPU Symposium, UCSD, La Jolla (CA), USA |
| 07/2013 |
XSEDE 13, San Diego (CA), USA |
| 07/2013 |
SICM2 workshop on Code and Data Interoperability, Blacksburg (VA), USA |
| 06/2013 |
AAAS Pacific Division 94th Annual Meeting, Las Vegas (NV), USA |
| 05/2013 |
CanBIC-4: 4th Georgian Bay International Conference on Bioinorganic
Chemistry, Parry Sound (ON), Canada |
| 03/2013 |
AMBER developer meeting, University of Utah, Salt Lake City (UT), USA |
| 01/2013 |
NVIDIA Technical Summit for Computational Chemistry & Biology
Developers, San Jose (CA), USA |
| 06/2012 |
AAAS Pacific Division 93rd Annual Meeting, Boise (ID), USA |
| 03/2012 |
243rd ACS National Meeting, San Diego (CA), USA |
| 01/2012 |
AMBER developer meeting, Rutgers University (NJ), USA |
| 03/2011 |
241st ACS National Meeting, Anaheim (CA), USA |
| 03/2011 |
AMBER developer meeting, Athens (GA), USA |
| 10/2010 |
Grand Challenges in Data-Intensive Discovery at SDSC, La Jolla (CA), USA |
| 10/2010 |
DEISA/TeraGrid School on HPC Challenges in Computational Sciences, Acireale, Italy |
| 08/2010 |
Gordon Research Conference Computational Chemistry, Les Diablerets, Switzerland |
| 03/2010 |
239th ACS National Meeting, San Francisco (CA), USA |
| 01/2010 |
AMBER developer meeting, Port Jefferson (NY), USA |
| 11/2009 |
SC09 (Supercomputing), Portland (OR), USA |
| 08/2009 |
MMTSB/CTBP Summer Workshop (Molecular simulation and structure
prediction using Amber, CHARMM, and the MMTSB Tool Set), UCSD, San
Diego (CA), USA |
| 02/2009 |
Advanced Parallel Programming Course, CSC - IT Center for Science, Espoo, Finland |
| 01/2009 |
NWO Symposium, Lunteren, The Netherlands |
| 11/2008 |
Holland Research School of Molecular Chemistry Symposium, Amsterdam,
The Netherlands |
| 01/2008 |
NWO Symposium, Lunteren, The Netherlands |
| 11/2007 |
Holland Research School of Molecular Chemistry Symposium, Amsterdam,
The Netherlands |
| 09/2007 |
43. Symposium für Theoretische Chemie, Saarbrücken, Germany |
| 08/2007 |
12. International Conference on the Applications of DFT, Amsterdam,
The Netherlands |
| 06/2006 |
DFG Priority Program 1145 Symposium, Bad Herrenalb, Germany |
| 05/2006 |
20. Darmstädter Molecular-Modelling-Workshop, Erlangen,
Germany |
| 05/2004 |
18. Darmstädter Molecular-Modelling-Workshop, Erlangen,
Germany |
| 08/2003 |
ESQC-03 European Summerschool in Quantum Chemistry,
Tjörnarp, Sweden |
| 07/2003 |
XIth ICQC (International Conference of Quantum Chemistry), Bonn,
Germany |
| 12/2002 |
Winterschool Large Molecules: Linear Scaling and Related
Electronic Structure Calculation Methods, Helsinki, Finland |
| 08/2002 |
38. Symposium for Theoretical Chemistry, International University
Bremen, Bremen, Germany |
| 08/2002 |
Summerschool Molecular Physics & Quantum Chemistry,
Jesus College, Oxford, England |
| 11/2001 |
Minisymposium of the Graduiertenkolleg 312 Homogener und
heterogener Elektronentransfer (together with the Holland Research
School of Molecular Chemistry),
Veilbronn, Germany |
| 05/1999 |
28th course of the International School of Crystallography
Crystal Engineering: From molecules and crystals to
materials, Erice (Sicily), Italy |
| 05/1999 |
Darmstädter Molecular-Modelling-Workshop, Darmstadt,
Germany |
| 09/1998 |
Course Katalyse in Forschung und Anwendung (Catalysis in
Research and Application) of the Summer Academy of the
Friedrich-AlexanderUniversity of Erlangen-Nürnberg and the
Technical University of Munich, Sarntal (South Tyrol),
Italy |
| 09/1995 |
Workcamp under the organization of SCI (Service Civil
International) for the renovation of a monastery at Àcqui
Terme (Piemont), Italy |
| |
| Languages |
| German: |
mother tongue |
| Italian: |
mother tongue |
| English: |
fluent |
| Portuguese: |
fluent |
| Dutch: |
good |
| French: |
basics |
| |
| Computer expertise |
| Operating systems: |
Linux, Mac OS X, Windows, DOS |
| Languages: |
Fortran, C, Python, CUDA, Bash, Perl, GNU make, sed, gawk, Latex, HTML |
| Parallelization: |
MPI, OpenMP, CUDA |
| Applications: |
Emacs, xfig, gnuplot, xmgrace, Word, Excel, Powerpoint |
| Chemistry: |
Various chemoinformatics, quantum chemistry, molecular dynamics and visualization software
|
| Tools: |
GNU, PGI, Lahey/Fujitsu and Intel compiler and debugger, revision
control with CVS, Subversion and git |
| |
| Memberships |
| AAAS (American Association for the Advancement of Science) |
| ACM (Association for Computing Machinery) |
| ACS (American Chemical Society) |
| GDCh (German Chemical Society) |
| DAV (German Alpine Club) |
| |
| Hobbies and interests |
| Reading, mountain biking, snowboarding, surfing, scuba diving and sports climbing |