Welcome to the Akimov Research Group!


We are a theory & computations group at SUNY, Buffalo. The research in our group revolves around the following main themes:

  1. Theory of quantum and quantum-classical dynamics. We work to understand fundamental questions pertinent to quantum and quantum-classical dynamics (both adiabatic and non-adiabatic). We focuses on investigation and development of quantum-classical theories for modeling non-equilibrium charge and energy transfer. Some of the specific directions include:
    • Non-local quantum effects in entangled trajectories description of quantum-classical dynamics
    • Representation invariance of approximate quantum-classical methods
    • Quantum coherence, entanglement, and correlation

  2. Methodology development and implementation. One of the group's goals is to deliver efficient and accurate implementations of the open-source sofwtware for chemical research. The main speciality of the codes we develop is in nonadiabatic dynamics, which is pertinent to many processes such as charge transfer, electronic or vibrational energy relaxation, and photoinduced processes in molecular and solid-state systems. A bit more specific areas of interest are:
    • Charge and energy transfer in large-scale systems
    • New methods for accelerating nonadiabatic molecular dynamics
    • New approaches to photoinduced reactive dynamics in excited states
    • Software development for nonadiabatic molecular dynamics simulations

  3. Studies of excited state dynamics in energy materials Naturally, we are interested applying the methods and tools we develop to study the real-time charge and energy transfer processes in contemporary materials. These are the materials that are at the cutting edge of experimental research and have high potential to impact the society by enabling new technologies or notably improving the existing ones. With our approaches, we explore the details of the underlying processes that affect the properties of these systems. Some of the materials or systems that we are interested include:
    • 2D materials and their interfaces for photovoltaic and photocatalytic applications
    • Perovskites and chalcogenide perovskites
    • Quantum dots and their assemblies
    • Light-emitting systems and materials for molecular electronics
    • Exotic states of matter: Warm dense matter

For more details and description, please visit the Research page.

Join the Group

Graduate student openings:
Status: At this point, there are opportunities for several graduate students to start their thesis work with me.

Qualifications: There is no specific qualification requirement apart from your good self-motivation, readiness and willingness to learn new techniques and good organizational skills. Good math and programming preparation is a plus. Students inclined toward mathematical, physical, and computer sciences are encouraged to apply.

Procedures: If you are interested in joining the group or just curious about the research going on in the group, feel free to contact me via email, or stop by my office (NSC 716). Please keep in mind that you must be officially enrolled in graduate program at the University, before you can join the group officially. Nonetheless, the initial contact with the PI is always encouraged.

Undergraduate student openings:
Status: We always welcome motivated and hard-working undergraduate students to try themselves in the computational chemistry research!

Computational chemistry. Haven't heard or never learned anything like that before? No problem!

This is your chance to learn new skills and check it out for yourself if you may like to pursue it in the graduate school or even further in your career.

In addition, that's a great way to improve your CV and obtain a recommendation letter for your future application to the graduate school.

Our lab can become your home for the undergraduate research class (take it for credit). And, best of all, this could be a great chance for your to get your first publication, even before you go to the graduate school. Check out this paper by the former undergraduate student, Yuhan Lin.

Qualifications & Procedures: Same as for graduate students.

Postdoctoral position openings:
  At this point, no postdoctoral positions are open.

Self-supported scholars:
Status: We always welcome applicants with their own funding. If you are interested in a joint Ph.D. between your institution and UB, if you apply for a scholarship and is looking for a host institution, or if you are interested in visiting our group to learn new techniques, please don't hesitate to contact me via email.