We are a new theoretical chemistry group at the Ohio State University. Research in our group aims to develop new theoretical methods for the simulations of light-induced and non-equilibrium processes in chemical systems with complex electronic structure.


  • November 9, 2018 : Our paper about multi-reference algebraic diagrammatic construction theory has been selected as an Editor’s pick in the Journal of Chemical Physics!
  • November 9, 2018 : Our undergraduate student Ruojing Peng received Undergraduate Research Scholarship! Congratulations, Ruojing!!!
  • October 21, 2018 : Alex was invited to give a talk at the ACS Meeting in Orlando, FL (March 31 – April 4, 2019).
  • September 24, 2018 : Alex will give an invited talk at the ACS Meeting in San Diego, CA (August 25 – 29, 2019).
  • September 9, 2018 : New paper “Multi-reference algebraic diagrammatic construction theory for excited states: General formulation and first-order implementation” from our group is available on ArXiv!
  • August 23, 2018 : Autumn Schultz joins our group for a rotation. Welcome, Autumn!
  • July 15, 2018 : Our paper about linear-response density cumulant theory was published in JCTC.
  • July 2, 2018 : Koushik Chatterjee joins our group as our first Postdoctoral Researcher! Welcome, Koushik!
  • June 22, 2018 : Alex gave an invited talk at the 50th Midwest Theoretical Chemistry Conference in Chicago, IL.
  • June 18, 2018: Graduate student Ilia Mazin joins our group for a rotation. Welcome, Ilia!
  • April 8, 2018: Our new paper about linear-response density cumulant theory for excited electronic states is available on arXiv.
  • March 28, 2018: Alex will give an invited talk at the 50th Midwest Theoretical Chemistry Conference that will take place in Chicago, IL (June 21 – 23, 2018).
  • December 20, 2017: Undergraduate student Ruojing Peng joins our group. Welcome, Ruojing!
  • December 14, 2017: Samragni Banerjee officially joins our group as our first graduate student!
  • November 8, 2017: Our group participated in the outreach event called Breakfast of Science Champions. During this event, middle school students from Columbus City Schools came to the Ohio State University for a day of hands-on science activities. Some of them came to our lab to learn about quantum chemistry! Check out some photos.
  • October 26, 2017: Our collaborator Andreas Copan from the Center for Computational Quantum Chemistry (UGA) is visiting our group for the next two weeks. Welcome, Andreas!
  • October 22, 2017: Undergraduate student Brennon Shanks joins our group. Welcome, Brennon!
  • September 25, 2017: Our newly renovated student office is ready for our students! Check out some pictures of our student space here.
  • September 7, 2017: Alex gave a presentation for the first-year graduate students about his past research and the new research projects in our lab.
  • August 29, 2017: Undergraduate student Srikar Mylavarapu joins our group. Welcome!
  • August 28, 2017: Graduate students Remy Lalisse and Samragni Banerjee join our group for a rotation. Welcome!
  • August 2, 2017: Alex gave an invited talk at the workshop on coupled cluster theory in Telluride, CO.
  • June 22, 2017: Alex’s new paper on time-dependent perturbation theory with matrix product state reference wavefunctions just came out in JCP.
  • June 14, 2017: Our new paper about the Psi4 quantum chemistry program is now available online. Check it out!

  • June 12, 2017: Our group’s web page has been created!

Open Positions

Prospective Students

Our group is currently looking for highly enthusiastic and motivated graduate and undergraduate students interested in developing and applying computational methods to study the electronic structure, nonadiabatic dynamics, and non-equilibrium electron transport in complex molecular systems.  Prospective graduate students are encouraged to apply to the Ohio State University Ph.D. program in Chemistry or Chemical Physics. Interested undergraduate students are encouraged to contact Dr. Alexander Sokolov about the possibility of performing research in our lab.

Postdoctoral Researcher

Our group is seeking for a motivated and qualified postdoctoral scholar to perform research on the development of electronic structure methods for the study of ground and excited electronic states of strongly correlated systems.

Applicants must have obtained Ph.D. in theoretical/computational/quantum chemistry or physics by the start date of the appointment. Strong written and verbal communication skills are highly desirable. The ideal candidate should have significant experience developing and applying electronic structure methods, and be proficient in scientific programming (Python and/or C/C++).

Interested individuals are requested to send CV and contact information of two references directly to the following e-mail address: sokolov.8 [at] osu [dot] edu.

Recent Publications

Upcoming Talks

  • Psi4 Annual Developer’s Conference (PsiCon) in Atlanta, GA (November 8 – 9, 2018).
  • Symposium “Quantum Mechanics: Strong Correlation”, 257th ACS National Meeting in Orlando, FL (March 31 – April 4, 2019).
  • 258th ACS National Meeting in San Diego, CA (August 25 – 29, 2019).