Designing’an’Authen-c’and’Interac-ve’Tutorial’ on’Quantum ...gevalab/computetolearn/BCCE-2014-PresentationS… · Designing’an’Authen-c’and’Interac-ve’Tutorial’

Designing an Authen-c and Interac-ve Tutorial on Quantum Chemistry for Undergraduate Researchers: An Appren-ceship Model

Biennial Conference on Chemical Educa2on Grand Valley State University

August 7, 2014

Heidi Phillips Graduate Student Chemistry Ph.D.

Educa-onal Studies M.Sc. University of Michigan

STEM Studio

Instruc-onal Need 2

Situa-on:

•  Research advisor that aGracts undergraduates

•  One graduate student in the lab (me)

•  One semester with four undergraduate research students

Instruc-onal Need:

A way to train students to do research while simultaneously star-ng them out on their research projects

Electronic Structure Tutorial – Version 1 3

•  Interac-ve lecture

•  Students follow along while I explain electronic structure concepts and submit sample calcula-ons to our cluster

•  Homework

•  Exercises for students to prac-ce skills learned in the tutorial

•  Sample calcula-on files

•  Prepared input files for students to use during the tutorial

This worked, but perhaps not effec-vely as I hoped

STEM Studio 4

•  Third Century Ini-a-ve: To s-mulate crea-ve thinking and intensify learning in and beyond the classroom

•  Cross-‐disciplinary researchers: •  Asst. Professor Leah Bricker (School of Ed.) •  School of Educa-on – Science Educa-on •  School of LSA – Chemistry, Ecology & Evolu-onary Biology, Neuroscience

•  Studio workshop environment: Individual research and design projects

•  Test and Improve STEM Studio environment: Study the STEM Studio itself, including ways to include the broader community

Evidence-‐Based Design Principles 5

•  Align materials and assessments with learning goals

•  Contextualize the learning of key ideas in real-‐world problems

•  Engage students in scien-fic prac-ces that foster the use of key ideas

•  Use technology as a tool to explore problems and to provide scaffolding

•  Engage students and teachers in collabora-ve environments

•  Support teachers in adop-ng and carrying out inquiry-‐based projects

Krajcik, J. S., SloGa, J. D., McNeill, K. L., & Reiser, B. J. (2008). Designing learning environments to support students’ integrated understanding. In Y. Kali, M. Linn, & J. Roseman (Eds.), Designing coherent science educa2on (pp. 39–64). New York, NY: Teachers College Press.

Align materials and assessments with learning goals 6

Two-‐fold Learning Goals:

1) Students will be able to u-lize Q-‐Chem during their undergraduate electronic structure research project

2) Students will transi-on between a novice and an expert chemist

Align materials and assessments with learning goals 7

•  Align tutorial components with general characteris-cs of exper-se outlined by Hatano and Oura (2003)

•  “Experts possess rich and well-‐structured domain knowledge…that can readily be used”

•  “The process of gaining exper-se is assisted by other people and ar-facts” •  “Exper-se occurs in socially significant contexts…exper-se occurs in the process of producing the target outcomes of the ac-vity”

•  Begin to direct students away from the “school” mentality, where grades maGer, towards the research mentality, where results and explana-on maGer

Hatano, G., & Oura, Y. (2003). Commentary: Reconceptualizing school learning using insight from exper-se research. Educa2onal Researcher, 32(8), 26–29.

Krajcik, J. S., SloGa, J. D., McNeill, K. L., & Reiser, B. J. (2008).

Engage students and teachers in collabora-ve environments 8

•  Encourage social interac-ons that help the student become part of the community of prac-ce – i.e. the research group (Brown, Collins, Duguid, 1989)

•  Social interac-ons can aid in student transi-ons from peripheral to full par-cipa-on in the research group (Lave, 1991)

Brown, J. S., Collins, A., & Duguid, P. (1989). Situated cogni-on the culture of learning. Educa2onal Researcher, 18(1), 32–42.

Krajcik, J. S., SloGa, J. D., McNeill, K. L., & Reiser, B. J. (2008). Lave, J. (1991). Situa-ng learning in communi-es of prac-ce. In L. B. Resnick, J. M. Levine, & S. D. Teasley

(Eds.), Perspec2ves on socially shared cogni2on (pp. 63–82). Washington, DC, US: American Psychological Associa-on.

Electronic Structure Tutorial – Version 2 9

•  Interac-ve lecture

•  Follow-‐up Exercises

•  Instructor Documenta:on

•  Sample calcula-on files

Tutorial Components – Interac-ve Lecture 10

•  Interac-ve tutorial lecture provides students with the physics and math concepts required to understand basic electronic structure calcula-ons

•  Current work to improve this sec2on!!

•  Example calcula-ons guide students through sample files, allowing them to interact directly with the somware



Tutorial Components – Follow-‐up Exercises 13

•  Follow-‐up exercises guide students in prac-cing the skills and concepts learned in the tutorial

•  Ra-onale helps students understand the prac-cal relevance of each exercise to quantum chemistry research


• Exercise 1: Modify sample files – detailed instruc-ons• Analyze the effect of basis set size

• Exercise 2: Modify sample files – no instruc-ons• Analyze the effect of star-ng geometry/basis set• Double check your results for simple mistakes

• Exercise 3: Create and modify files• Analyze the effect of correla-on treatment (HF/MP2/DFT)• Relate trends to key concepts in physical chemistry

• Exercise 4: Use molecule building somware -‐ iQmol• Relate to actual research done in the research group

• Exercise 5: Debugging sample files


Exercise 3 – Ra2onale: Now that you are comfortable crea:ng input files on your own, and you have considered

some of the mathema-cal aspects that can cause differences in your calcula-on results, you are ready to look into how different ways of trea:ng electron interac:ons can affect your results. There are two wavefunc-on based methods you will use: the Hartree-‐Fock method, which treats electron exchange and not correla-on, and the Moller-‐Plesset perturba-on theory (MP2) which extends the Hartree-‐Fock wavefunc-on to treat correla-on using second order perturba-on theory. You will also consider two levels of density func-onal theory, which consider electron exchange and correla-on: the local density approxima-on (LDA) in which the electron density is treated as a uniform electron gas, and the generalized-‐gradient approxima-on (GGA) in which the varia-on of the LDA electron density is also considered. (See the tutorial or Q-‐Chem manual for more informa-on on these methods).

This exercise will allow you to compare the ground state energies for all four methods. You will begin to see the effect of including correla:on as the number of electrons increases in a system. You will also plot the orbital densi-es, which will allow you to see how hydrogen orbitals differ from mul:-‐electron atomic orbitals (He), as well as how hydrogen atomic orbitals can combine to form molecular orbitals in a mul:-‐atom system (the hydrogen molecule).


5. Compare the energies in table format as provided below: (Note: search for MP2 in the output file insteadof Convergence in the MP2 calcula-ons)

6. Compare the HF and MP2 H-‐atom energies. Is correla-on important, and if so why? When doescorrela-on begin to play an important role in your calcula-ons?

7. Plot the occupied and first few virtual molecular orbitals for your calcula-ons and provide them here. Howdo the hydrogen orbitals compare to those you have seen previously? How are the helium and fluorine orbitals similar or different? How do the hydrogen molecular orbitals compare to the atomic orbitals of hydrogen, helium, and fluorene?

System/Energy (au) HF MP2 LDA GGA

H-‐atom -‐0.499948285 -‐0.499948285 -‐0.457031589 -‐0.494261345

He-‐atom -‐2.861521996 -‐2.897246125 -‐2.723495094 -‐2.851878075

F-‐atom -‐99.41408502 -‐99.66878794 -‐98.47481616 -‐99.3844528

H2-‐molecule -‐1.102488041 -‐1.137331226 -‐1.027256147 -‐1.10099924

Tutorial Components – Instructor Documenta-on 17

• The documenta-on provides educa-ve guidelines and design ra-onalefor the instructor who implements the tutorial

Ra2onale: Learning can occur differently in schools serngs versus professional or appren-ce serngs (Lave, 1985; Brown, Collins, & Duguid, 1989). Chemistry research groups resemble appren-ce environments, where novices learn from experts through par-cipa-on in authen-c ac-vi-es (Stewart & Lagowski, 2003). Therefore, the instructor should focus on guiding the students as they have ques:ons on the exercises, trea:ng them as research appren:ces.

Brown, J. S., Collins, A., & Duguid, P. (1989). Situated cogni-on the culture of learning. Educa2onal Researcher, 18(1), 32–42.

Lave, J. (1985). Introduc-on: Situa-onally specific prac-ce. Anthropology & Educa2on Quarterly, 16(3), 171–176.

Stewart, K. K., & Lagowski, J. J. (2003). Cogni-ve appren-ceship theory and graduate chemistry educa-on. Journal of Chemical Educa2on, 80(12), 1362–1366.

Tutorial Components – Sample Files 18

• Sample files are used by the students during both the lecture and theexercises

• Each exercise has specific sample files

• Instructors must modify the files to conform to their specificcomputa-onal environment

Future Work 19

• Research Ques-on: What is the effect of par-cipa-on in theelectronic structure tutorial on student performance on the CLASS-‐Chemistry artude surveys?

• Inves-gate this ques-on by implemen-ng the tutorial in aphysical chemistry course (lab sec-on)

• Quan2ta2ve Analysis – CLASS-‐Chemistry scores

• Qualita2ve Analysis – How do students approach problemsduring the tutorial?• Screen captures, interviews, focus groups, etc.

Conclusions 20

•  Electronic Structure Tutorial designed from evidence-‐based principles

•  Tutorial consists of •  Interac-ve Lecture •  Follow-‐up Exercises •  Instructor Documenta-on •  Sample Files

•  STEM Studio provides an environment to revise and refine subsequent itera-ons of the tutorial design

•  Future work involves studying the effect of par-cipa-on in the tutorial on student learning outcomes

Chemistry Educa-on Advisors Chemistry Research Advisors

Tutorial Students Michael Beck Francis DeVine Andrew Ichikawa Yuzhong Liu Pavel Okun Jessica Shost Richard Sutherland

Prof. Leah Bricker Prof. Brian Coppola Prof. Barry Dunietz Prof. Eitan Geva

Acknowledgements

STEM Studio Elyse Aurbach Rachel Barnard Sylvie Kademian Katherine Prater Michelle Reicher Sania Zaidi

Designing’an’Authen-c’and’Interac-ve’Tutorial’ on’Quantum ...gevalab/computetolearn/BCCE-2014-PresentationS… · Designing’an’Authen-c’and’Interac-ve’Tutorial’

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