Dr. Dmitry Aksyonov (group leader)

DFT, semiempirical, postHF, periodic and atomic basis set (VASP, Abinit, Gaussian, Mopac)
Monte-Carlo and MD
NEB, cluster expansion
Surfaces, grain boundaries, point defects, segregation, intercalation potentials, migration barriers, ordering, electronic structure (DOS)
Transition metal oxides, cathode materials, catalysts, metals and alloys

Dr. Anton Boev

Scientific packages: VASP, ABINIT, LAMMPS, NWchem, MOPAC, OVITO, Jmol, Vesta, SIMAN
Programming: Python, Fortran, Bash
General: Linux OS, LATEX, Office package
Computational materials science, High-throughput computations, Cathode materials for Li/Na-ion battery, Radiation-resistant alloys, metallic alloys
Computational study of materials for energy storage

Green’s function techniques: GW, Cumulants, BSE, DMFT
Other: DFT, DFPT, TD-DFT, Quantum Monte-Carlo
Theoretical spectroscopy (from model and first-principle perspectives): XAS, XES, XCMD; NRIXS, RIXS, EELS; Optical Absorption; ARPES, XPS; HHG
New computational methods development: Many-body contributions (phonons, plasmons) in x-ray spectroscopy
Model development for quantum problems (electron-lattice interaction; topological semi-metals; light-matter interaction (weak and strong); electron-electron interaction; phonon-phonon interaction)

Python, C++, Bash, Fortran; VASP, LAMMPS, Quantum Espresso
Solid-state electrolytes. Interfaces and charge transfer. Mechanical properties.
High-pressure and high-temperature physics

Software packages: VASP, Siman, Abinit, Opium, Lammps
Programming languages: Python (Pymatgen)
Task mastery: Metropolis algorithm for Izing model, Hartree Fock for H2, quantum Monte-Carlo methods
Solid state electrolytes for sodium solid state batteries, defects modeling

DFT (VASP), DFT+U, spin-polarised calculations, NEB, basics in Quantum Espresso and LAMMPS; python
Impact of Grain Boundaries on Oxygen Loss in LiNiO2 Cathode Material
Layered transition metals oxides, grain boundaries, point defects, magnetic materials (hexaferrites)

DFT (VASP; SIMAN scientific package), Python
Anode materials for for Li/Na-ion batteries, hard carbon anode material; computational study of carbon materials' microstructure & electronic structure, intercalation mechanism

DFT (VASP, Quantum Espresso)
Study of adsorption; construction of band structure, DOS; finding a highly symmetric k-path; calculation of effective masses
Calculation of conductivity in solid electrolytes