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Software Assistant

Location:
Auburn, AL
Posted:
March 06, 2019

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Resume:

Monika Kodrycka

*** ********* *** ***** ****** USA

+1-334-***-**** ac8o8z@r.postjobfree.com https://github.com/mkodrycka Computational scientist passionate about Python, CUDA and high-performance computing. Interests include programming, computational chemistry, data analisis and machine learning. education

2014-Present DOCTOR OF PHILOSOPHY CHEMISTRY Auburn University, Auburn (AL) 2011-2013 MASTER PHYSICS Kazimierz Wielki University, Bydgoszcz, Poland 2008-2011 BACHELOR PHYSICS Kazimierz Wielki University, Bydgoszcz, Poland work experience

Aug 2014 -

Present

GRADUATE RESEARCH ASSISTANT Auburn University, Auburn (AL)

• Develop and implement dispersion energy using explicitly correlated methods in the Psi4 quantum chemistry software. It is an innovative method for calculating high-accuracy intermolecular interactions, which significantly speeds up the energy convergence with respect to the basis set size. The project is open source and will be an integrated part of Psi4 after publishing the paper.

• Develop a massively parallel framework for computing dispersion energies using explicitly correlated methods in the LS-Dalton quantum chemistry software. It is a scalable cross-platform hybrid MPI/OpenMP/OpenACC implementation with portable performance on heterogeneous HPC architectures. This development will be a breakthrough in analyzing high-accuracy intermolecular interactions for large molecular systems. The project is open source and will be an integrated part of LS-Dalton after publishing the paper.

• Design effective and easily parallelized algorithms.

• Utilize Bash and Python for I/O application of data analysis to assess performance of a large variety of modern density functional theory (DFT) functionals against the benchmark energies.

• Deduce the optimal damping function for the D3 dispersion correction to density functional theory (DFT). The goal of the project is to find a new form of damping function utilizing machine learning techniques.

• Maintain the chemistry department website.

Jun 2018 -

Aug 2018

INTERNISHIP Oak Ridge National Lab, Oak Ridge (TN)

• Introduced the infrastructure for SAPT calculations in the LS-Dalton quantum chemistry software.

• Designed the user interface to allow a user to select methods for SAPT calculations.

• Parallelized code for second-order dispersion energy in the LS-Dalton quantum chemistry software. Mar 2014 -

Jun 2014

INTERNISHIP Rule Financial (Part of the GFT Group), Lodz, Poland

• Designed and developed an online ”Voting Box” in order to enable employees to vote on suggested ideas within the company.

• Implemented the front-end (using JavaScript, HMTL, CSS) and back-end (using Java, Servlet, JDBC(MySQL)). awards

2019 MolSSI Software Fellowship Molecular Sciences Software Institute 2013 The Chancellor’s Award for the outstanding students Kazimierz Wielki University 2012 The Great Student Award for the outstanding students Kazimierz Wielki University 2012 The Chancellor’s Award for the outstanding students Kazimierz Wielki University technical skills

Programming Languages: C/C++, FORTRAN 77/90

Scripting Languages: Python, Octave, Bash Shell

Libraries / Paradigms: OpenMP, MPI, CUDA, OpenACC

Debugging: gdb, Valgrind

Collaboration: git, Atlassian stack (JIRA), Agile



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