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X-WR-CALNAME:From Atoms to Algorithms: GPU Acceleration of Molecular Dynami
 cs\, DFT\, and QM/MM Simulations
X-WR-TIMEZONE:Pacific Time (US & Canada)
BEGIN:VEVENT
DTSTAMP:20260715T171800Z
UID:tag:localist.com\,2008:EventInstance_51745627178161
DTSTART:20260512T180000Z
DTEND:20260512T190000Z
DESCRIPTION:This talk will provide an overview of recent advances in GPU-ac
 celerated molecular simulations and the computing architectures that enabl
 e them. With the end of Moore’s law\, performance improvements now depen
 d on algorithmic innovations and specialized hardware. I will first discus
 s modern GPU architectures\, supercomputers\, and programming approaches t
 hat leverage massive parallelism for scientific computing. I will then hig
 hlight developments in Amber\, a leading biomolecular simulation package u
 sed for computational drug discovery. Its molecular dynamics engine featur
 es a highly optimized CUDA implementation for Nvidia GPUs\, recently exten
 ded to AMD (HIP/ROCm) and Intel (SYCL) devices\, enabling simulations of s
 ystems with millions of atoms. Finally\, I will present QUICK\, a massivel
 y parallel quantum chemistry code for Hartree–Fock and DFT calculations 
 with Gaussian basis functions on GPUs. QUICK performs all major computatio
 nal steps—including Fock matrix construction and gradient evaluation—e
 ntirely on single or multiple GPUs\, and couples efficiently with Amber fo
 r QM/MM molecular dynamics. Together\, these efforts illustrate how advanc
 es in software and GPU technology are transforming molecular simulations\,
  enabling faster and more accurate modeling of complex chemical and biolog
 ical systems.\n\nInstructor Biography:\nAndreas Goetz is an associate rese
 arch scientist at SDSC\, where he leads a research group in Quantum- and A
 I-enabled computational Chemistry\, working at the intersection of chemist
 ry\, life sciences\, and scientific computing. His research draws on quant
 um mechanics\, statistical mechanics\, molecular dynamics\, and machine le
 arning approaches to enable simulations of complex molecular systems on ma
 ssively parallel computer architectures. He is a contributing author to th
 e ADF and QUICK quantum chemistry software and the AMBER software for biom
 olecular simulations\, which are widely used in academic and industrial re
 search. He is also co-founder of ATTMOS Inc.\, which develops technologies
  for computational drug discovery. Andreas enjoys training the next genera
 tion of scientists in software engineering and numerical simulation method
 s via lectures\, workshops\, and the supervision of interns. He is the aut
 hor of over 80 scientific publications and editor of the book 'Electronic 
 Structure Calculations on Graphics Processing Units. Before joining SDSC i
 n 2009\, Andreas performed postdoctoral research at the VU University in A
 msterdam and obtained his undergraduate and Ph.D. degrees in chemistry fro
 m the Friedrich-Alexander University in Erlangen\, Germany.
LOCATION:
SUMMARY:From Atoms to Algorithms: GPU Acceleration of Molecular Dynamics\, 
 DFT\, and QM/MM Simulations
URL;VALUE=URI:https://calendar.ucsd.edu/event/from-atoms-to-algorithms-gpu-
 acceleration-of-molecular-dynamics-dft-and-qmmm-simulations
CATEGORIES:Science and Technology
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