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Joint Computation and Theory Club (JCTC)

Spring 2023 

February 07:  Introductory meeting of the semester; Brainstorm ideas for workshops/presenters/etc.

February 28: Presenter -- Graduate Student Ajay Khanna, Machine learning in Python

April 18: Presenter -- Professor Henrik Larsson, Density Matrix Renormalization Group Theory

The JCTC talks are prepared similar to a lecture for the group (aka "a chalk talk"). Presenting groups are encouraged to work and cover these suggested topics together. This will spread out the workload and allow everyone's areas of expertise to show.

The presenting group is encouraged to work through the details by hand before their session, and come prepared with notes to write at the board. The group will also send out relevant reading material ~1 week before their talk to the JCTC members, and will only use the projector to show necessary graphics and figures. Please remember that the JCTC group has a diverse background, so start at the basics and work up from there.

Each of these topics may take more than one and a half meeting, so the schedule is "flexible", and may get pushed back to following semesters.

Fall 2022 Schedule

(every other Monday, 12:00-1:30 pm in ACS 203 (Tutoring Room))

Date

Group

Topic

9/19/2022

Hratchian

Introductory meeting of the semester: Brainstorm ideas for workshops/presenters/etc.

10/21/2021

Hratchian

Graduate Student Cristian Sarabia: Time-Dependent Pertubation Theory

10/31/2021

Kelly

Professor Anne Kelly: 2D Time Resolved Optical Spectroscopy

11/14/2022

Strubbe

Professor David Strubbe: Solid State Quantum Mechanics

Spring 2022 Schedule

(every other Monday, 1:00-2:00 pm in ACS 203 (Tutoring Room))

Date

Group

Topic

1/31/2022

Hratchian   

Graduate Student Cristian Sarabia: Molecular optimization and Gaussian Interface in Mathematica

2/14/2022

Shi

Graduate Student Hanbo Hang: Latex Tutorial

2/28/2022

Isborn

Graduate Student Ajay Khanna: Python Bootcamp #1 Working with Python Dictionaries and Reading in Basis Sets off of Basis Set Exchange

3/14/2022

Break

 APS and ACS Spring meetings

4/5/2022

Isborn

Graduate Student Ajay Khanna: Python Bootcamp #2 Programming One and Two electron intergrals in Jupyter Notebook

5/2/2022

Shi

Professor Liang Shi: Introduction to the Monte Carlo method with Python and Jupyter Notebook

Fall 2021 Schedule

(every other Monday, 4:00-5:30 pm in ACS 203 (Tutoring Room))

Date

Group

Topic

9/13/2021

Hratchian

Introductory meeting of the semester: Brainstorm ideas for workshops/presenters/etc.

9/27/2021

Hratchian

Professor Hrant Hratchian: Quadrature Based Numerical Methods

10/11/2021

Isborn

Graduate Student Ajay Khanna: Spectroscopic Method Development in the Isborn Group

10/25/2021

Pribram-Jones

Professor Pribram-Jones: Thermal DFT

11/8/2021

Isborn

Professor Isborn: TD-DFT

11/22/2021

Hratchian

Graduate Student Ali Abou Taka: Thesis Defense Practice

 

Fall 2019 Schedule

(every other Monday, 4:30-6:30 pm in ACS 203 (Tutoring Room))

Date

Group

Topic

10/7/2019

Pribram-Jones

Adiabatic connection (interpretive tool for determining exchange-correlation)
extended to thermal systems; Calculation of excitation energies for the bi-ensemble

10/21/2019

Isborn

Introduction to time-dependent Schrödinger equation, time-dependent configuration-interaction,
time-dependent Kohn-Sham theory

11/4/2019

Hratchian

Linear Algebra Techniques: Diagonalization, Singular Value Decomposition (SVD), Trotterization

11/18/2019

Shi

Modelling Absorption Spectra Lineshape Function

12/2/2019

Strubbe

GW/BSE methods: a qualitative treatment for understanding description of
excitations in solids, nanosystems and molecules (Part I)

12/16/2019

Strubbe

GW/BSE methods: a qualitative treatment for understanding description of
excitations in solids, nanosystems and molecules (Part II)

 

Spring 2019 Schedule

(every other Wednesday, 5:00-6:30 pm in COB1 322 (Willow Room))

Date

Group

Topic

2/13/2019

Isborn

TDDFT Linear Response Equations

2/27/2019

Isborn/Hratchian

(CI) Energy Contributions for EST / (HH) SCF Convergence methods

3/13/2019

Hratchian

Transition State Optimization

4/3/2019

Shi

Multipole Expansion and Fermi's Golden Rule

4/17/2019

Shi/Strubbe

More time for Shi / Density Functional Perturbation Theory

5/1/2019

Strubbe

Calculating IR and Raman Spectra