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We are a theoretical quantum 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.

 

News

  • June 1, 2022: Congratulations to Samragni Banerjee who successfully defended her dissertation today and became the first Ph.D. of the Sokolov group!
  • May 30, 2022: Our new preprint describing an implementation and applications of algebraic diagrammatic construction theory to charged excitations in solids just appear on arXiv!
  • April 29, 2022: Wondering if spin contamination can affect the accuracy of calculations using algebraic diagrammatic construction theory? Our new preprint has all of the answers!
  • March 25, 2022: Registration and abstract submission is now open for the 52nd Midwest Theoretical Chemistry Conference (MWTCC) that will take place at the Ohio State campus in Columbus, OH, on June 2 – 4, 2022. Abstracts can be submitted on the conference website.
  • March 23, 2022: We published a correction to our recent PCCP paper – the single-reference ADC (SR-ADC) calculations were missing some excitations that were included in MR-ADC. No conclusions are affected, the correction just shifts the SR-ADC peaks in the XPS spectra uniformly to lower energies.
  • March 3, 2022: Our recent paper on simulating X-ray photoelectron spectra with strong electron correlation was selected as a PCCP HOT article, and is FREE to access until May 2022!
  • February 16, 2022: Congratulations to our graduate student Samragni Banerjee who selected to receive the Zerner Graduate Student Award in theoretical chemistry at the Sanibel Symposium!
  • January 27, 2022: Our paper reporting the development of MR-ADC for X-ray photoelectron spectra of strongly-correlated molecules just came out in the Physical Chemistry Chemical Physics journal!
  • December 2, 2021: A new preprint from our group describing an implementation and applications of MR-ADC for X-ray photoelectron spectra of strongly-correlated molecules appeared on arXiv. Check it out!
  • October 25, 2021: Our collaboration project on investigating properties of the erbium-based qubits has been awarded an OSU President’s Research Excellence grant!
  • October 20, 2021: Congratulations to Samragni for being selected to give one of the 10 in-person talks in the Dow graduate student research symposium on November 5, 2021!
  • August 13, 2021: Congratulations to Abdelrahman Ahmed for passing his candidacy exam and becoming the Ph.D. candidate!
  • July 12, 2021: The MR-ADC story continues! Our new preprint about the development of the extended second-order MR-ADC for electronic excitations just came out on arXiv.
  • June 7, 2021: Congratulations to Rajat Majumder for passing his candidacy exam and becoming the Ph.D. candidate!
  • May 12, 2021: Congratulations to Terry Stahl for passing his candidacy exam and becoming the Ph.D. candidate!
  • April 7, 2021: Congratulations to our undergraduate student Yichen Fan who just accepted an offer to start graduate school at Duke University this Fall!
  • February 17, 2021: Samragni’s paper about efficient implementation of the single-reference ADC theory for charged excitations and spectra of molecules is out in the “2021 Emerging Investigators Special Collection” of the Journal of Chemical Physics!
  • February 6, 2021: Our CAREER proposal has been supported by the National Science Foundation! This five-year grant will support our work on the development of electronic structure methods for spectroscopic simulations of strongly correlated systems.
  • February 1, 2021: Huge welcome to our new postdoc Carlos Eduardo Vieira de Moura! Carlos was supposed to start his postdoc last summer, but due to the pandemic his start was delayed. We are glad that he was finally able to join our group!
  • December 22, 2020: Our collaboration paper on assessing the orbital-optimized unitary Ansatz for density cumulant theory just came out in the Journal of Chemical Physics and is the last paper of 2020!
  • December 14, 2020: Check out our new preprint describing an efficient implementation of the single-reference algebraic diagrammatic construction theory for charged excitations that just came out ArXiv!
  • September 17, 2020: Our paper on extended second-order multireference algebraic diagrammatic construction theory for charged excitations has just been published in the Journal of Chemical Theory and Computation!
  • July 28, 2020: A new preprint describing our work on extended second-order multireference algebraic diagrammatic construction theory for charged excitations is available on ArXiv. Check it out!
  • July 9, 2020: A paper about the PySCF quantum chemistry program is published in the special issue of the Journal of Chemical Physics. Great to see the PySCF collaboration going strong!
  • June 18, 2020: Abdelrahman Ahmed joins our group as a second-year graduate student. Welcome, Abdelrahman!
  • May 21, 2020: Huge congratulations to our graduate student Samragni Banerjee who was selected to receive the 18-month “Investment” software fellowship from the Molecular Sciences Software Institute! We are excited to see lots of great science coming out of her work in the near future!
  • May 14, 2020: A paper describing new developments in the Psi4 program is out in the special issue of the Journal of Chemical Physics.
  • March 17, 2020: We have an open postdoc position! More information can be found here.
  • March 5, 2020: A preprint of the newest Psi4 paper is available on ChemRxiv.
  • March 3, 2020: Registration and abstract submission are now open for the 52nd Midwest Theoretical Chemistry Conference (MWTCC) that will take place on June 4-6, 2020 at the Ohio State University! Register here.
  • February 29, 2020: A preprint of our paper about recent developments in the PySCF program package is out on ArXiv.
  • January 9, 2020: Congratulations to our graduate student Samragni Banerjee who was selected as the Molecular Sciences Software Institute Seed Fellow!

News Archive

Open Positions

Postdoctoral Researcher

Our group is seeking for a motivated and qualified postdoctoral scholar to perform research on the development of accurate electronic structure methods for simulating excited states, efficient theories for spectroscopic properties of strongly correlated systems, new methods for X-ray spectroscopies, as well as efficient approaches for incorporating relativistic and vibronic effects.

Ph.D. in theoretical/computational/quantum chemistry or physics is required. Significant experience in the development of electronic structure methodology and C/C++/Python programming is highly desirable.

The position is for one year, subject to a renewal for the second year based on performance and mutual agreement. Review of applications will begin April 1, 2020 and will continue until the position is filled. Expected start date: May 15, 2020 or later.

Please send CV and at least two recommendation letters to: sokolov.8 [at] osu [dot] edu.

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.

Recent Publications

Upcoming Talks

  • University of California, Berkeley (March 2, 2022)
  • University of Washington (April 6, 2022)
  • University of Michigan (April 14, 2022)
  • Emory University (April 19, 2022)
  • International Workshop on Reduced Density Matrix Theory for Quantum Many-Fermion Systems, San Sebastian, Spain (June 15 – 17, 2022)
  • 10th Molecular Quantum Mechanics (MQM) Congress, Blacksburg, VA (June 26 – July 1, 2022)