Visuals

Occasionally, I like to play around with visualization tools for chemistry. Hoping to get better with it, but here are some things I’ve made so far.

Inkscape

Blender

CV

Amanda Dumi

A pdf version of my CV can be found here

contact

• aed63@pitt.edu
• amandaedumi@gmail.com

Education

Research Experience

Sandia National Laboratories; Albuquerque, NM

GRADUATE TECHNICAL INTERN

September. 2021 - PRESENT

• Working with Dr. Luke Shulenburger and Dr. Raymond C. Clay on characterizing multi-determinant wave functions for periodic systems and Jastrow factor development

University of Pittsburgh, Pittsburgh, PA

GRADUATE RESEARCHER

Jul. 2017 - PRESENT

• Working with Dr. Kenneth D. Jordan on accurately describing non-valence correlation-bound anions using selected configuration interaction and quantum Monte Carlo methods
• Working with Dr. Daniel S. Lambrecht to identify a method for automated fragmentation of molecular species for computational approximations of large polymers

Duquesne University, Pittsburgh, PA

GRADUATE RESEARCHER

Jul. 2015 - Jul-2017

• Working with Dr. Jeffry D. Madura on improving the description of transport properties in materials using quantum Monte Carlo to benchmark density functional theory
• Describing the thermoelectric properties of pure and iodine-substituted Bi$_2$ Te$_3$

Publications

The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations

AMANDA DUMI, SHIV UPADHYAY, LEONARDO BERNASCONI, HYEONDEOK SHIN, ANOUAR BENALI, KENNETH D. JORDAN

Journal of Chemical Physics, 2022; 156, 144702. DOI: 10.1063/5.0085982

Q-GPU: A Recipe of Optimizations for Quantum Circuit Simulation Using GPUs

YILUN ZHAO, YUAN YAO, YANAN GUO, AMANDA DUMI, DEVIN M MULVEY, SHIV UPADHYAY, YOUTAO ZHANG, KENNETH D JORDAN, JUN YANG, XULONG TANG

In Proceedings of the 28th IEEE International Symposium on High-Performance Computer Architecture DOI: 10.1109/HPCA53966.2022.00059

The Role of High-Order Electron Correlation Effects in a Model System for Non-valence Correlation-bound Anions

SHIV UPADHYAY, AMANDA DUMI, JAMES SHEE, KENNETH D. JORDAN

Journal of Chemical Physics, 2020, Dec 14; 153(22):224118. DOI: 10.1063/5.0030942

Work Experience

Teaching Assistant
Duquesne University; Pittsburgh, Pennsylvania

• Responsible for preparing lecture material and teaching three 2-hour recitation sections per year
• Administering both group and individual assistance to students.

Laboratory Assistant
Seton Hill University; Pittsburgh, PA

• Ensuring the safety, knowledge, and reagant availability for students
• Instrcting students on the use of NMR and IR instumentation and data analysis

Program Presenter
Carnegie Science Center; Pittsburgh, Pennsylvania

• Performing live shows to teach the adults and children about chemistry, physics, and biology
• Development of demonstrations, script, and staff safety measures for a new chemsitry show.

Presentations

Oral

Molecular fragment determination with unsupervised machine learning to recover electronic polarizabilities in oligomeric systems 2022 American Chemical Society, March Meeting | San Diego, CA

Chemically informed fragment choices to improve the property prediction for polymer systems, 2021 American Physical Society, March Meeting | Virtual

Thermoelectric properties of iodine-substituted bismuth telluride using WEIN2k, 2016 American Chemical Society National Meeting | San Diego, CA

Poster

The Binding of Atomic Hydrogen on Graphene from Density functional Theory and Diffusion Monte Carlo Calculation 2022 Molecular Quantum Mechanics Conference | Blacksburg, VA

Improving Quantum Chemistry Workflows with Cclib: Enabling Easier Post-Processing by Universally Representing Quantum Chemistry Logfiles 2022 Molecular Quantum Mechanics Conference | Blacksburg, VA

Towards treating the non-valence correlation-bound anion of TCNE with Quantum Monte Carlo 2021 Advanced Research Through Computing symposium | Pittsburgh, PA

Performance of automatic fragmentation for property prediction 2020 link Quantum 2020 | Pittsburgh PA

Chemically informed automatic fragmentation 2020 Finalist; link Pittsburgh Quantum Institute 2020 | Pittsburgh, PA

Towards an accurate potential energy surface of HCO2-(H2O) using CIPSI 2019 Electronic Structure Workshop 2019 | Urbana-Champaign, IL QMCPack User Group Meeting 2019 | *Oakridge, TN

Automatic Fragmentation for the prediction of Molecular Properties 2019 Pittsburgh Quantum Institute Conference | Pittsburgh, PA

Towards Automatic Fragmentation for Energy Decomposition Analysis 2018 Pittsburgh Quantum Institute Science Conference | Pittsburgh, PA

Towards reducing the effects of pseudopotentials on Quantum Monte Carlo 2017 Telluride School on Stochastic Methods in Electronic Structure | Telluride, CO

Characterizing the effect of pseudopotentials on quantum Monte Carlo calculations 2017 Pittsburgh Quantum Institute Conference | Pittsburgh, PA

Benchmarking of density functional theory functionals with quantum Monte Carlo for an accurate description of thermoelectric materials 2017 Pittsburgh Quantum Institute Conference | Pittsburgh, PA

Professional Activities

Contributions to Open Source Software 2019-present

• Core developer of cclib
• Contributed to the following open source software packages: Avogadro2, PISCES, chemreps, iodata

Journal Reviews

REVIEWER 2020

• Journal of Open Source Software
  • This journal adopts open peer reviews, the submissions I have reviewed are linked: [1]https://github.com/openjournals/joss-reviews/issues/2157), 2

Quantum Monte Carlo Summer Workshop Pittsburgh, PA

STUDENT INSTRUCTOR 2019

• Assisting students in understanding concepts and completing programming assignments on various quantum Monte Carlo methods
• Hosting and directing students and instructors visiting the area

Statistical Mechanics Graduate Course Pittsburgh, PA

STUDENT AID 2019

• Developing materials to create a graduate student assignment which introduces the conceptual foundations of the 1D and 2D Ising Model through Python exercises
• Grading and providing feedback to students on homework assignments

Quantum Mechanics/Molecular Mechanics Study Group Pittsburgh, PA

INSTRUCTOR 2018 - PRESENT

• Creating materials and teaching graduate students the theory and coding approaches to computational chemistry methods (hosted online)
• Planning and facilitating interdepartmental graduate student groups on advanced topics

Citizen Science Lab Pittsburgh, PA

INSTRUCTOR 2016 - PRESENT

• Guiding high school students to design experiments, characterize data, and present on improving microbial fuel cells created from local resources
• Developing materials to teach data collection, data visualization, and programming basics (hosted online)

University of Pittsburgh & Duquesne University Pittsburgh, PA

UNDERGRADUATE MENTOR 2016 - 2017

• Teaching students to use computational resources, organize research, and theoretical approaches in chemistry
• Providing feedback on scientific communication for presentation and documents

Phi Lambda Upsilon (Chemistry Honors Organization) Pittsburgh, ,PA

MEMBER Jan. 2015 - Dec. 2017

• Organizing an interdepartmental symposium
• Participating and organizing outreach events for middle school students

Additional Volunteer Experience

• Free Ride bicycle collective; Pittsburgh, | 2022-present
• Poster Judge; Taylor Alderdice Highschool | 2020
• Poster Judge; Pennsylvania Junior Science Academy State Competition | 2016-2019
• National Chemistry Week Instructor; Carnegie Science Center | 2010-12, 2014
• Women in Science Day Guide; Seton Hill University | 2011-13
• Habitat for Humanity; Oak Ridge, TN | 2014
• PittCon Student Aide; Philadelphia, PA & Chicago, IL | 2013-14
• Young Chemist Carnival; Carnegie Mellon University, Pittsburgh, PA | 2013

Honors

Work Experience

Teaching Assistant
Duquesne University; Pittsburgh, Pennsylvania

• Responsible for preparing lecture material and teaching three 2-hour recitation sections per year
• Administering both group and individual assistance to students.

Laboratory Assistant
Seton Hill University; Pittsburgh, PA

• Ensuring the safety, knowledge, and reagant availability for students
• Instrcting students on the use of NMR and IR instumentation and data analysis

Program Presenter
Carnegie Science Center; Pittsburgh, Pennsylvania

• Performing live shows to teach the adults and children about chemistry, physics, and biology
• Development of demonstrations, script, and staff safety measures for a new chemsitry show.