If you're not an expert in high performance computing (HPC) but you want to do research in your area using HPC systems and software at PDC.... no worries: PDC's Application Experts can assist you.
We have Application Experts available at PDC (and also through other computing centres in Sweden) who can help with high performance computing related to specific research areas. These experts have a background in research in a particular scientific area, along with extensive experience using HPC programs and applications in that area. If you would like assistance from an Application Expert, please contact our experts by sending an email to
support@pdc.kth.se
. If the expertise of the current PDC Application Experts does not cover your research area, we will help you to find an Application Expert based at another Swedish National Infrastructure for Computing (SNIC) centre who can assist you.
What Application Experts can assist with
In general application experts can help researchers with
problems running programs in specific research areas,
optimizing code,
advanced software issues,
installing more complicated software,
applications for time allocations on HPC systems, and
more advanced questions about system software or storage.
Areas of expertise at PDC
PDC's current application experts have backgrounds in the following areas.
application support for molecular dynamics and electronic structure software packages
technical infrastructure at PDC
Can help PDC users with
molecular dynamics and electronic structure codes
modern HPC usage patterns (Jupyter Notebooks, HPC workflow management tools)
Previous research and work
molecular-level simulations of liquid, solid and surface systems using electronic structure, molecular dynamics, Monte Carlo, enhanced sampling and path-integral methods
ab initio calculations of x-ray and neutron scattering spectra
development of a hybrid force field based on polarisable electrostatics and many-body machine learning potentials
Multiscale Modelling
Xin Li Theoretical Chemistry & Biology (Ph.D., KTH Royal Institute of Technology)
Current work
hybrid simulation approaches for optoelectronic responses of biomolecules
large-scale parallelization of quantum chemistry calculations
benchmark and optimization of scientific computing codes
support and training for PDC users
Can help PDC users with
general scientific computing problems
troubleshooting scientific software
parallelization of scientific computing codes
Previous research and work
multiscale modelling of optoelectronic and magnetic properties of organic functional materials
optimization of force field parameters for organic molecules and metal nanoparticles
ab initio exciton model for efficient and scalable simulations of multichromophoric systems
Code Optimization
Tor Kjellsson Lindblom Theoretical & Computational Physics (Ph.D., Stockholm University)
Current work
support and training for PDC users
postdoctoral researcher at Oslo Metropolitan University: conducting research on relativistic light-matter interactions, including effects beyond the so-called electric dipole approximation, between ultrastrong near-infrared laser pulses and atomic systems
Can help PDC users with
general debugging and code optimization, especially in FORTRAN but also Python and C++
parallelization with OpenMP, MPI and hybridization strategies
Previous research and work
development of computational code to solve the time dependent Dirac (and Schrödinger) equation for atomic systems interacting with ultrastrong laser pulses, specifically treating effects beyond the electric dipole interaction
implementation of analytical methods for light-matter interaction based on asymptotic behaviour of wavefunctions
Machine Learning & Performance Analysis
Xavier Aguilar Computer Science (Ph.D. candidate 2019, KTH Royal Institute of Technology)
Current work
support for PDC users
performance analysis and benchmarking of parallel codes and infrastructures
machine learning methods applied to performance data
Can help PDC users with
deep learning/machine learning
performance analysis of parallel code
code parallelization and optimization
Previous research and work
design and implementation of scalable methods for performance monitoring and analysis
