2018 HPC Symposia

Feb 28, 2018

Title:  Applications of high performance computing in geochemistry

Location: Faculty Commons (116 Pearson Hall)

Time: 10 a.m. to noon

Dr. Adam Wallace will discuss his research team’s use of Farber to investigate the kinetics of geochemical reactions with molecular dynamics simulations. Particular focus will be given to the various methods the group uses and develops to explore free energy landscapes and to obtain quantitative estimates of reaction rates in solution and at the mineral-water interface. The presentation will cover the use of LAMMPS in combination with the Colvars library to perform standard rare events sampling methods (e.g. umbrella sampling, metadynamics) and their custom implementations of the two-phase thermodynamic model (2PT) and forward flux sampling (FFS) method. Dr. Kendra Lynn, a postdoctoral researcher working with Dr. Jessica Warren, will also discuss her Matlab-based 3D models of chemical diffusion within minerals from Earth’s interior.

Presenters: Adam Wallace and Kendra Lynn

Jun 27, 2018

Title: Poster Session

Location: 132 Evans Hall, Collaboration Hub (iSuite)

Time: 10 a.m. to noon

IT Research Computing is hosting a poster session showcasing different research across campus that is being done using high performance computing. All research groups are invited to submit posters for projects on any HPC resource, including Mills, Farber, XSEDE clusters, department clusters, and clusters at other institutions.

Researchers are welcome to bring an existing poster or create a new poster. New posters can be printed through IT Client Support & Services in Smith Hall. Those who register to present a poster at the symposium will be able to print their poster for free before Friday, June 22. Documentation for poster printing is available at the IT web site.

To sign up to present a poster and/or receive assistance with your poster, please go to the poster signup page to reserve your spot.

All UD researchers are encouraged to attend to learn about other projects going on at the University and to connect with colleagues about high performance computing.

Refreshments will be served.

Sep 26, 2018

Title: Development of a relativistic atomic code for accurate treatment of complex correlations

Location: Faculty Commons (116 Pearson Hall)

Time: 10 a.m. to noon

National Science Foundation Workshop on Atomic, Molecular and Optical (AMO) Theory identified “describing complex correlations in atomic-molecular structure and collisions” as a one of the central objective of AMO physics in the coming decade, due to its fundamental importance and relevance to new experiments. The need for the practical solution to the accurate calculation of atomic properties or systems in the middle columns of the periodic table became even more urgent due to a number of experimental applications to subjects such as time-dependence of the fundamental constants, studies of fundamental interactions, atomic clock research, dark matter searches, analysis of astrophysical data, plasma science, studies of quantum degenerate gases and production of ultracold molecules, and quantum information. The goal of our project is to continue development of a broadly applicable atomic code for predicting properties of open d- and f-shell atoms to good precision. This code is based on the combination of configuration interaction (CI) and many-body perturbation theory (CI+MBPT) or all-order linearized coupled-cluster methods. One of the main difficulties is the exponential scaling of the number of CI configurations with the number of the valence electrons. We describe the new algorithms for sub-selecting important configurations and challenges in the MPI parallelization of the code. A version of the CI+MBPT code was documented and made available for the scientific community [1].
[1] M. G. Kozlov, S. G. Porsev, M. S. Safronova, and I. I. Tupitsyn, Computer Physics Communications 195, 199 (2015).

Presenter: Marianna Safronova
Other authors: C. Cheung, M. G. Kozlov, S. G. Porsev, and I. I. Tupitsyn