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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

  • 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 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!
  • December 12, 2019: Our paper on third-order implementation of algebraic diagrammatic construction for electron affinities and ionization energies is out in the Journal of Chemical Physics! This project was lead by our graduate student Samragni Banerjee.
  • December 4, 2019: A huge welcome to first-year graduate students Rajat Majumder and Terrence Stahl who officially join our group as of today!
  • October 16, 2019: A preprint of our new paper describing implementation of single-reference algebraic diagrammatic construction theory for electron attachment and ionization energies and its applications to electron affinities of atoms and small molecules, DNA/RNA nucleobases, X-ray ionization of a zinc atom, and band gaps of hydrogen chains is available on arXiv.
  • October 1, 2019: Our paper about second-order multireference algebraic diagrammatic construction theory for ionization energies and photoelectron spectra just came out in the Journal of Chemical Theory and Computation.
  • September 4, 2019: Congratulations to our graduate student Samragni Banerjee for successfully passing her candidacy exam and becoming the first Ph.D. candidate of the Sokolov group!
  • June 2, 2019: A preprint of our paper on second-order multireference algebraic diagrammatic construction theory for simulating photoelectron spectra of strongly correlated systems is available on ArXiv. Check it out.
  • May 9, 2019: Our collaboration paper with Zhang Lab from OSU has been accepted for publication in Angewandte Chemie International Edition! This paper reports synthesis and computations of a rare Cu(II)–NO• complex with multiconfigurational open-shell singlet ground state.
  • April 20, 2019: One more time congratulations to our undergraduate student Ruojing Peng who received two awards: ACS Physical Chemistry Division Undergraduate Award and Hypercube Scholar Award! We are proud of Ruojing’s accomplishments!
  • April 11, 2019: Congratulations to our undergraduate student Ruojing Peng who has officially accepted an offer to start Ph.D. at the California Institute of Technology in the Fall semester of 2019! We wish her enjoyable, productive, and successful Ph.D. experience!
  • March 9, 2019: Alex will give an invited lecture at the Pacifichem 2020 conference, which will take place in Honolulu, Hawaii from December 15 – 20, 2020.
  • February 21, 2019: Samragni and Ruojing presented posters at the 59th Sanibel Symposium on St. Simons Island, Georgia, and Ruojing won the best undergraduate poster award! Congratulations, Ruojing!
  • February 20, 2019: Check out the updated Research page!
  • February 11, 2019: Ruojing’s paper describing application of linear-response density cumulant theory to simulating X-ray absorption spectra has been accepted for publication in the Journal of Physical Chemistry A! In addition to publication as a regular article, this paper will be featured in the “Young Scientists” virtual special issue of this journal!
  • January 16, 2019: Alex was invited to give a talk at a workshop on electron-density-based approaches to time-dependent processes that will take place on June 24 – 26, 2019, at ETH Zürich, Switzerland.
  • December 23, 2018: A new preprint describing our work on simulating X-ray absorption spectra using linear-response density cumulant theory appeared on ArXiv. This project was lead by our undergraduate student Ruojing Peng.
  • December 17, 2018: Graduate student Ilia Mazin joins our group as our second graduate student! Welcome, Ilia!
  • November 30, 2018: Our multireference ADC paper has just been published in the Journal of Chemical Physics!
  • November 9, 2018: Our paper about multireference 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 “Multireference 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).

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

  • “Low-scaling and Unconventional Electronic Structure Techniques” conference (LUEST), Telluride, CO (June 1 – 5, 2020).
  • Symposium “Computational Quantum Chemistry: Synergism Between Theory and Experiment”, Pacifichem 2020, Honolulu, HI (December 15 – 20, 2020).
  • International Workshop on Reduced Density Matrix Functional Theory for Quantum Many-Fermion Systems, San Sebastian, Spain (June 15 – 18, 2021).