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UID:2d2c64ef-d996-467f-8b79-f8ead8e4e5b8@support.access-ci.org
DTSTAMP:20251202T112332Z
DTSTART:20260512T180000Z
DTEND:20260512T190000Z
SUMMARY:From Atoms to Algorithms: GPU Acceleration of Molecular Dynamics, D
 FT, and QM/MM Simulations
DESCRIPTION:SummaryThis talk will provide an overview of recent advances in
  GPU-accelerated molecular simulations and the computing architectures tha
 t enable them. With the end of Moore’s law, performance improvements now
  depend on algorithmic innovations and specialized hardware. I will first 
 discuss modern GPU architectures, supercomputers, and programming approach
 es that leverage massive parallelism for scientific computing. I will then
  highlight developments in Amber, a leading biomolecular simulation packag
 e used for computational drug discovery. Its molecular dynamics engine fea
 tures a highly optimized CUDA implementation for Nvidia GPUs, recently ext
 ended to AMD (HIP/ROCm) and Intel (SYCL) devices, enabling simulations of 
 systems with millions of atoms. Finally, I will present QUICK, a massively
  parallel quantum chemistry code for Hartree–Fock and DFT calculations w
 ith Gaussian basis functions on GPUs. QUICK performs all major computation
 al steps—including Fock matrix construction and gradient evaluation—en
 tirely on single or multiple GPUs, and couples efficiently with Amber for 
 QM/MM molecular dynamics. Together, these efforts illustrate how advances 
 in software and GPU technology are transforming molecular simulations, ena
 bling faster and more accurate modeling of complex chemical and biological
  systems.InstructorAndreas Goetz is an associate research scientist at SDS
 C, where he leads a research group in Quantum- and AI-enabled computationa
 l Chemistry, working at the intersection of chemistry, life sciences, and 
 scientific computing. His research draws on quantum mechanics, statistical
  mechanics, molecular dynamics, and machine learning approaches to enable 
 simulations of complex molecular systems on massively parallel computer ar
 chitectures. He is a contributing author to the ADF and QUICK quantum chem
 istry software and the AMBER software for biomolecular simulations, which 
 are widely used in academic and industrial research. He is also co-founder
  of ATTMOS Inc., which develops technologies for computational drug discov
 ery. Andreas enjoys training the next generation of scientists in software
  engineering and numerical simulation methods via lectures, workshops, and
  the supervision of interns. He is the author of over 80 scientific public
 ations and editor of the book 'Electronic Structure Calculations on Graphi
 cs Processing Units. Before joining SDSC in 2009, Andreas performed postdo
 ctoral research at the VU University in Amsterdam and obtained his undergr
 aduate and Ph.D. degrees in chemistry from the Friedrich-Alexander Univers
 ity in Erlangen, Germany.See a complete list of SDSC's upcoming training a
 nd events here.
URL:https://support.access-ci.org/events/8719
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