Ayush Asthana

(443) 708-6400 · ayushasthana15@gmail.com · CV ·

I am a postdoctoral researcher at the department of chemistry, Virginia Tech with Prof. Nick Mayhall. My research interests span quantum chemistry and quantum computing. In my research, I have been working on the foundations of quantum computing applications aimed towards advancing molecular sciences. On a day to day basis, I am developing pulse-level variational quantum algorithms for molecular simulations and methods for simulation of molecular excited state properties on a quantum computer.

Previously, in graduate school at Johns Hopkins, I was working on relativistic spin-orbit coupled-cluster method development and automatic expression generation for unitary coupled-cluster based methods along with applications in chemistry. I was advised by Prof. Lan Cheng during my Ph.D.

I completed my bachelors and masters dual degree at IIT Kanpur in India. I worked on my masters thesis in the lab of Prof. Debashis Mukherjee on multi-reference problem in chemistry.

Education

Johns Hopkins University

Doctorate of Philosophy

Theoretical Chemistry, advisor: Prof. Lan Cheng

Dissertation: Development of relativistic spin-orbit coupled-cluster methods for computations of compounds containing heavy-elements.

August 2016 - July 2021

Indian Institute of Technology Kanpur

BS-MS Dual Degree, GPA: 8.2/10

Chemistry, thesis advisor: Prof. Debashis Mukherjee, co-advisor: Prof. Srihari Keshavamurthy

Thesis: Treatment of Bond Breaking and handling of Quasi-Degeneracy: Formulation of a multi-reference analog of Single reference Perturbation Theory of 2nd order.

July 2011 - May 2016

Experience

Postdoctoral Research Associate

Mayhall lab at Virginia Tech

Pulse-level VQE algorithms for chemical simulations and algorithms/methods for excited state properties on a quantum computer.

August 2021 - Present

Graduate Research Assistant

Cheng lab at Johns Hopkins University

Develop efficient implementation of relativistic coupled-cluster methods for accurate computations for compounds containing heavy-elemens. Develop a python based open-source automatic expression generator for electronic structure theories and collaborated in the development of unitary coupled-cluster theory.

August 2018 - August 2021

Graduate Teaching Assistant

Department of Chemistry, Johns Hopkins University

Assisted in teaching the courses Introduction to Computational Chemistry and three physical chemistry laboratory courses in the department of chemistry at Johns Hopkins University. The assistantship included taking help sessions for students, teaching and assisting students with laboratory experiments and assisting course instructors with grading.

August 2016 - August 2018

Undergraduate Research Assistant

Mukherjee lab at IACS India

Developed formalism for multi-reference analog of single reference perturbation theory of second order. Developed the program to derive working expressions for the theory using spin-free extended wick’s theorem. Analysed the cumulants that originate in theory when extended wick's theorem is used.

December 2014 and January 2016 - May 2016

Summer Research Assistant

Crawford lab at Virginia Tech

Investigated the relationship between excited state contributions to optical rotation with the changes in dihedral angle for several molecules. Developed pilot programs for doing Hartree-Fock (HF) and post-HF calculations on small molecules test cases.

May 2014 - July 2014

Undergraduate Research Assistant

Ranganathan lab at IIT Kanpur

Developed Kinetic Monte Carlo based solid on solid models to simulate the surface properties of Ge on Si semiconductors. Special features were the use of highly optimized 2600 class rejection free kinetic Monte Carlo algorithm and a depth-first search based algorithm for data analysis.

May 2013 - May 2014

Publications

For an updated list of my publications, please go to my google scholar profile.

Presentations

For an updated list of my invited and contributed presentations, please go to my CV.

Software

Autogen
  • Developed open-sourced python based automatic expression generator package for quantum chemical theories.
  • Used wick’s theorem to automatically derive working equations to be coded. Deriving hundreds of these equations is time taking and error-prone if done by hand.
  • Established collaboration in the development of unitary coupled-cluster theory at Department of Chemistry, JHU which resulted in 1 co-authored publication in a peer-reviewed journal.
CFOUR
  • Contributor in CFOUR (Coupled-Cluster techniques for Computational Chemistry) chemistry program, an international collaborative program for high accuracy molecular calculations.
  • Contributed an efficient sparse atomic-orbital integrals based implementation of relativistic spin-orbit coupled-cluster methods for calculations for molecules containing heavy elements.