Group Conference Presentations (presenter is highlighted)

47. Van Benschoten, W. Z. and Shepherd, J. J. (2022) Oral presentation: “Piecewise interaction picture density matrix quantum Monte Carlo: Reducing the cost of finite temperature electronic structure calculations” Presented at the American Chemical Society Fall 2022 Meeting, Chicago, IL

46. Mihm, T.; Schäfer, T.; Weiler, L.; Ramadugu, S. K.; Grüneis, A.; Shepherd, J. J. (2022) Oral presentation: “Twist angle selection using the transition structure factor speeds up finite size convergence in periodic coupled cluster theory” Presented at the American Chemical Society Fall 2022 Meeting, Chicago, IL

45. Mihm, T.; Schäfer, T.; Weiler, L.; Ramadugu, S. K.; Grüneis, A.; Shepherd, J. J. (2022) Poster: “How to reach the thermodynamic limit faster in periodic coupled cluster theory using the transition structure factor” Presented at 12th Triennial Congress of the World Association of Theoretical and Computational Chemists, Vancouver, BC, Canada

44. Landgreen, E., Petras, H., Spielvogel, K., Chowdhury, S. R.,  Vlaisavljevich, B., Daly, S. R., Shepherd, J. J. (2022) Poster: "A joint theoretical and experimental electronic-structure characterization of two iron dimer complexes" Presented at Inorganic Chemistry Gordon Research Conference 2022, Newport, IL.

43. Van Benschoten, W. Z. and Shepherd, J. J. (2022). Virtual presentation: “Electronic structure calculations at finite temperature using the piecewise interaction picture density matrix quantum Monte Carlo approach” Presented at the American Physical Society March Meeting 2022, Chicago, IL

42. Mihm, T.; Schäfer, T.; Ramadugu, S. K.; Weiler, L.; Grüneis, A.; Shepherd, J. J. (2022) Oral presentation: “Obtaining a faster convergence to the thermodynamic limit for metals using structure factor twist averaging” Presented at the American Physical Society March Meeting 2022, Chicago, IL

41. Boyler, K.; Mihm, T.; Shepherd, J.J. (2022) Poster: "What can we learn by adding an artificial band gap to a model metal?" Presented at the Chemistry Department's Awards Ceremony 2022, University of Iowa, Iowa City, IA.

40. Mihm, T.; Petras, H.; Scharlott, L; Weiler, L; Smith, A; Rodriguez, J-M; Al Lawati, R.; Becker, N; Shepherd, J. J. (2021) Virtual Poster: "A Scholarship of Teaching and Learning study of an upper-division Physical Chemistry classroom at the University of Iowa", Presented at the 2021 National Convention for Advanced POGIL Practitioners meeting 

39. Shepherd, J. J. (2021) Invited talk: "Developing electronic structure methods for metals and electrons with finite temperature". Presented at the Virtual Frontiers of Electronic Structure Theory 2021, Telluride, CO. 

38. Weiler, L., Mihm, T., Shepherd, J. J. (2021). Oral presentation: "Numerical and analytical approaches to understanding finite size 
effects in solids via the transition structure factor" Presented at the Society of Physics Students - Iowa Chapter Fall Colloquium, hosted by University of Iowa, Iowa City, IA.

37. Landgreen, E., Petras, H., Country, S., Sindt, C.,  Shepherd, J. J. (2021). Virtual Poster: "Using electronic structure calculation in the computer-aided design of first row transition metal complexes for CO2 reduction." Presented at the American Chemical Society Fall 2021 Meeting.

36. Mihm, T., Yang, B., Weiler, L., Schäfer, T., Ramadugu, S. K., Grüneis, A., Shepherd, J. J. (2021). Virtual Poster: "Improving periodic coupled cluster theory using the transition structure factor" Presented at the American Chemical Society Fall 2021 Meeting.

35. Weiler, L., Mihm, T., Shepherd, J. J. (2021). Oral Presentation: "Machine learning for correcting finite-size errors in coupled cluster singles and doubles correlation energies" Presented at the American Chemical Society Fall 2021 Meeting.

34. Mihm, T., Weiler, L., Van Benschoten, W. Z,  Ramadugu, S. K., Schäfer, T.,  Grüneis, A., Shepherd, J. J. Virtual Poster: "Twist angle selection in full configuration interaction quantum Monte Carlo and coupled cluster theory for solids", presented at the Telluride Science Research Center Stochastic Methods in Electronic Structure Theory 2021 virtual workshop, Hosted by Telluride, CO

33. Petras, H., Van Benschoten, W. Z., Ramadugu, S. K., Shepherd, J. J. (2021) Virtual Poster: "A study of the sign problem in density matrix quantum Monte Carlo using hydrogen chains.", presented at the Telluride Science Research Center Stochastic Methods in Electronic Structure Theory 2021 virtual workshop, Hosted by Telluride, CO.

32. Mihm, T., Schäfer, T., Weiler, L., Ramadugu, S. K., Grüneis, A., Shepherd, J. J. (2021). Oral Presentation: "Applying coupled cluster theory to real metals using structure factor twist averaging" Presented at the American Chemical Society Virtual Spring 2021 Meeting.

31. Landgreen, E., Petras, H., Country, S., Sindt, C.,  Shepherd, J. J. (2021). Oral Presentation: "Trends for first row transition metal complexes for binding CO2" Presented at the American Chemical Society Virtual Spring 2021 Meeting.

30. Mihm, T., Van Benschoten, W. Z., Ramadugu, S. K., Grüneis, A., Shepherd, J. J. (2021). Oral Presentation: "Applying connectivity twist averaging to quantum Monte Carlo and real solids" Presented at the American Physical Society Virtual March Meeting 2021.

29. Weiler, L., Mihm, T., Shepherd, J. J. (2021). Oral Presentation: "Applying Neural Networks and Gaussian Process Regression to the Transition Structure Factor" Presented at the American Physical Society Virtual March Meeting 2021.

28. Petras, H., Van Benschoten, W. Z., Ramadugu, S. K., Shepherd, J. J. (2021) Virtual Poster: "Can we study warm dense matter using density matrix quantum Monte Carlo? A study of the sign problem and molecular hydrogen chains." Presented at the American Physical Society Virtual March Meeting 2021.

27. Petras, H., Van Benschoten, W. Z.,  Shepherd, J. J. (2020). Oral Presentation: "Electronic structure of dimers at finite temperature with density matrix quantum Monte Carlo" Presented at the American Physical Society Virtual March Meeting 2021.

26. Weiler, L., Mihm, T., Shepherd, J. J. (2020). Virtual Poster: "Using Gaussian Process Regression to Integrate the Transition Structure Factor Curve for the Many-Body Correlation Energy" Presented at the American Physical Society Prairie Section Meeting 2020, hosted by the Illinois Institute of Technology, Chicago, IL.

25. Country, S., Petras, H., Landgreen E., Shepherd, J. J (2020) "Systematic investigation of CO2 binding energies to transition metal complexes with triaryl NNNN Ligands" Presented at the ACS Undergraduate Research Zoomposium 2020, hosted by University of Iowa Department of Chemistry, Iowa City, IA.

24. Sindt, C., Petras, H., Landgreen E.,  Shepherd, J. J (2020) "Analysis of Carbon Dioxide Binding Energies on Transition Metal Complexes with NSSN Ligands" Presented at the ACS Undergraduate Research Zoomposium 2020, hosted by University of Iowa Department of Chemistry, Iowa City, IA.

23. Petras, H. R., Landgreen, E. J., Hale, B., Williams, F. J., Shepherd, J. J. (2020) “How Do Substituents Affect Rearrangements in Borylnitrenes?”. Poster presented at Virtual Conference on Theoretical Chemistry 2020. Virtual.

22. Weiler, L., Mihm, T., Shepherd, J. J. (2020) Virtual Poster: “Machine learning algorithms for the coupled cluster correlation energy in the uniform electron gas”. Presented at the Virtual Conference on Theoretical Chemistry (VCTC) 2020, hosted by Stanford University, Stanford, CA  

21. Weiler, L., Mihm, T.,  Shepherd, J. J "Gaussian Process Regression for Integrating the Transition Structure Factor Curve" Presented at the Virtual University of Iowa Physics & Astronomy Undergraduate Research Colloquium 2020, hosted by University of Iowa, Iowa City, IA.

20. Weiler, L., Mihm, T.,  Shepherd, J. J "Frozen core coupled cluster calculations on finite electron gases" Presented at the Virtual Electronic Structure Workshop 2020, hosted by University of California - Merced, Merced, CA.

19. Mihm, T., Yang, B., Shepherd, J. J. (2020) Virtual Poster: "Evaluating the convergence rate of the finite size effects in the thermodynamic limit of connectivity-twist-averaged coupled cluster calculations in the uniform electron gas." Presented at the Virtual Electronic Structure Workshop 2020, hosted by University of California - Merced, Merced, CA.

18. Mihm, T; Yang, B; Shepherd, J J. (2020) Virtual Poster: "What can the transition structure factor tell us about finite size effects in metals?",Presented at the Virtual Conference on Theoretical Chemistry 2020, hosted by Stanford University, Stanford, CA

17. Petras, H. R., Graham, D. S., Ramadugu, S. K., Goodpaster, J. D., Shepherd, J. J. (2020) Virtual Poster: "Applying fully quantum embedded full configuration interaction quantum Monte Carlo to bond dissociation." Presented at the Virtual Electronic Structure Workshop 2020, hosted by University of California - Merced, Merced, CA. 

16. Shepherd, J. J. (2020) Invited talk: "Finite size effects in periodic coupled cluster theory for metals". Presented at the Telluride Science Research Center Low-scaling and Unconventional Electronic Structure Theory 2020, Telluride, CO. 

15. Mihm, T., Ramadugu, S. K., McIsaac, A. R., Grüneis, A., Shepherd, J. J (2019) Poster: "Developing a twist- averaged coupled cluster method in the VASP software package". Presented at American Chemical Society UI Student Chapter Symposium Design 2019, University of Iowa, Iowa City, IA.

14. Petras, H. R., Graham, D. S., Ramadugu, S. K., Goodpaster, J. D., Shepherd, J. J. (2019) Poster: “Expanding the scope of full configuration interaction quantum Monte Carlo for application to realistic systems” Presented at the American Chemical Society UI Student Chapter Symposium, University of Iowa, Iowa City, IA.

13. Mihm, T., Ramadugu, S. K., McIsaac, A. R., Grüneis, A., Shepherd, J. J (2019) Poster: "Developing the coupled cluster method in the VASP software package". Presented at American-Mexican Symposium on Supramolecular Materials Design 2019, University of Iowa, Iowa City, IA. 

12. Petras, H. R., Graham, D. S., Ramadugu, S. K., Goodpaster, J. D., Shepherd, J. J. (2019) Poster: “Developing a full configuration interaction quantum Monte Carlo suitable for metal organic frameworks and other extended systems” Presented at the American-Mexican Symposium on Supramolecular Materials Design, University of Iowa, Iowa City, IA.

11. Mihm, T., Petras, H. R., Weiler, L., Smith, A, Shepherd, J. J., Poster: "Establishing POGIL as a norm in upper-division Physical Chemistry classrooms at the University of Iowa". Presented at National Convention for Advanced POGIL Practitioners meeting 2019, Washington University, St. Louis, MO.

10. Mihm, T., Petras, H. R., Shepherd, J. J.. (2019). Poster: “Reflecting on using visual simulations of quantum mechanics to supplement POGIL classroom activities in upper-division Physical Chemistry classrooms at the University of Iowa” Presented at the Process- Orientated Guided Inquiry Learning (POGIL) 3-Day Workshop, Capital University, Columbus, OH.

9. Mihm, T., Petras, H., Shepherd, J. J. (2019) Poster: "Reflecting on using visual simulations of quantum mechanics to supplement POGIL classroom activities in upper-division Physical Chemistry classrooms at the University of Iowa". Presented at National Convention for Advanced POGIL Practitioners meeting 2019, Washington University, St. Louis, MO.

8. Petras, H., Ramadugu, S., Shepherd, J J. (2019). Invited talk: "Using Density Matrix Quantum Monte Carlo Calculations of Molecules and Comparing These Auxiliary Field Quantum Monte Carlo". Presented at the Telluride Science Research Center Stochastic Methods in Electronic Structure Theory 2019 workshop, Telluride, CO.

7. Mihm, T., Shepherd, J J. (2019) Oral Presentation: "Stochastic Methods in Electronic Structure Theory, A Simpler Twist Averaging for use in Uniform Electron Gas and Real System Calculations". Presented at the Telluride Science Research Center Stochastic Methods in Electronic Structure Theory 2019 workshop, Telluride, CO.

6. Petras, H. R., Graham, D. S., Ramadugu, S. K., Goodpaster, J. D., Shepherd, J. J. (2019). Oral Presentation: “Fully quantum embedding with Full Configuration Interaction quantum Monte Carlo”.  Presented at the Telluride Science Research Center Stochastic Methods in Electronic Structure Theory Conference, Telluride, CO.

4. Amato, E., Armas, G., Hoogendorn, S., Chen, J., Moon, S., Petras, H. R., Shepherd, J. J. (2019). Poster: "Qualitative Analysis of Pyridinium Functionalized Carbon Systems Using Density Functional Theory." Presented at the Departmental Awards Ceremony 2019, Department of Chemistry, University of Iowa, Iowa City, IA. 

4. Petras, H., Mihm, T., Ramadugu, S. K., J. J. Shepherd. (2019). Poster: “Calculations of Small Molecules using the Highly Accurate N-DEterminant quantum Monte Carlo (HANDE- QMC) Software Package.” Presented at the American Physical Society March Meeting 2019, Boston, MA.

3. Mihm, T., McIsaac, A. R., Shepherd, J. J. (2019) Oral Presentation: "A simpler twist averaging for the uniform electron gas designed for finite basis set calculations such as coupled cluster and full configuration interaction quantum Monte Carlo". Presented at the APS March Meeting 2019, Boston, MA.

2. Petras, H., Shepherd, J. J. (2019). Oral Presentation: "Progress towards finite temperature density matrix quantum Monte Carlo calculations on solids". Presented at the APS March Meeting 2019, Boston, MA.

1. Shepherd, J. J. (2019) Invited talk: "Exact Calculations of Hot Electrons". Presented at the Telluride Science Research Center Low-scaling and Unconventional Electronic Structure Theory 2018, Telluride, CO.