Lorena A. Barba group


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Paulina Rodriguez awarded DOE Computational Science Graduate Fellowship

New Barba-group member Paulina Rodríguez has been awarded a coveted Department of Energy (DOE) Computational Science Graduate Fellowship (CSGF). This program, running now for 30 years, confers fellows with unparalleled support and opportunities: full tuition and stipend, a twelve-week practicum experience at a DOE national laboratory, an annual fellows summit and program review, and a... Continue »

High-productivity, high-performance workflow for virus-scale electrostatic simulations with Bempp-Exafmm

Preprint: arXiv:2103.01048, 1 Mar 2021. Submitted: 22 Mar. 2021. Abstract Biomolecular electrostatics is key in protein function and the chemical processes affecting it.Implicit-solvent models expressed by the Poisson-Boltzmann (PB) equation can provide insights with less computational power than full atomistic models, making large-system studies—at the scale of viruses, for example —accessible to more researchers. This paper... Continue »

Natalia Clementi defended her PhD thesis

Congratulations to Natalia Clementi, who successfully defended her thesis on February 16, 2021. Bravo! Natalia is from Argentina, with a degree in physics from Universidad Nacional de Córdoba. She was recruited by Prof. Barba during the VI Latin American Symposium on High-Performance Computing (HPC-Latam) in July 2013, and arrived in Washington to join the Barbagroup... Continue »

Reproducible validation and replication studies in nanoscale physics

Preprint: arXiv 2008.05414, 12 Aug 2020. Submitted: July 27, 2020. Accepted: September 23, 2020. Philosophical Transactions of the Royal Society A, 379(2197):20200068 (March 2021). Abstract Credibility building activities in computational research include verification and validation, reproducibility and replication, and uncertainty quantification. Though orthogonal to each other, they are related. This paper presents validation and replication... Continue »

Lorena Barba is Jupyter Distinguished Contributor

At the closing keynote of JupyterCon 2020, Fernando Pérez introduced the inaugural class of Jupyter Distinguished Contributors, and Lorena Barba was among them! Project Jupyter established a "Distinguished Contributor" award in 2020 to recognize the work of contributors that is sustained over at least two years and is substantial in quality and quantity. Prof. Barba... Continue »