PI

Sandeep

Sandeep Sharma

Principal Investigator • Assistant Professor
Chemistry

Graduate Student

Ethan Anderson

Ethan Andersen

1st Year Graduate Student
Physics
I am broadly interested in the intersection of computer science and electronic structure theory. I will be working on an effective hamiltonian for an iridium atom configuration. Additionally, I will be coding a diffusion Monte Carlo program.
Ginny Johnson

Ginny Johnson

1st Year Graduate Student
Chemistry
My current research applies established methods to the rates of hydroxyl reactions in atmospheric conditions.

Tri Le

4th Year Graduate Student
Chemistry
ankit mahajan photo

Ankit Mahajan

3rd Year Graduate Student
Chemical Physics
I have been working on Green's function approaches based upon the heat bath algorithm, stochastic perturbation theory methods, and fixed node Green's function Monte Carlo.
Iliya Sabzevari photo

Iliya Sabzevari

3rd Year Graduate Student
Chemical Physics
I am currently working on improving the optimization methods employed in our variational Monte Carlo algorithm.
James

James Smith

6th Year Graduate Student
Chemical Physics
My research focuses on developing numerical quantum chemistry methods that yield accurate properties for molecular systems that are challenging in size and complexity. I'm currently working on the implementation of two new features in Dice/PySCF 1) the approximate CASSCF gradients using SHCI to allow for fast multireference geometry optimization and 2) a projection based embedding scheme for the accurate treatment of larger molecular systems.
Minyan Wang

Minyan Wang

2nd Year Graduate Student
Materials Science
I’m currently working on extending the complex scaling method to our algorithm to study resonance states.
xubo wang photo

Xubo Wang

3rd Year Graduate Student
Chemical Physics
My research focuses on improving the capability of handling four-component calculation of SHCI. I am currently working on interfacing Bagel and Dice.

Alumni

Adam Holmes

Postdoctoral Scholar from 2016 to 2017.

Matt Mulligan

Graduate Student
Currently I work on employing machine learning techniques to determine potential reactions for atomic layer etching. I hope to continue to leverage data science in a variety of physical applications.
Bastien

Bastien Mussard

Postdoctoral Scholar
Chemistry
I'm currently working on the addition of out-of-active-space dynamical correlation to ab-initio calculations such as DMRG or HCI.
Chaoqun

Chaoqun Zhang

Undergraduate
I'm currently working on the application of SHCI methods in DICE/pyscf to calculate magnetic properties for small molecules and complexes, such as g-tensor, zero-field-splitting and so on.