PROJECT NAME
DEVELOPMENT AND PREDICTION OF ADVANCED NOVEL MATERIALS PROPERTIES USING COMPUTER MODELING AND MACHINE LEARNING METHODS
The goal
The goal of the research project is multiscale supercomputer modeling of reaction energy profiles and modeling of the properties of organometallic complexes and metal-organic framework structures using molecular dynamics methods
The language of researchers – Russian & English
  • Methods
    Software codes for modeling material properties (DFT\WFT: VASP, ADF, ORCA; molecular dynamics and (semi)empirical methods: LAMMPS, GROMACS, DFTB+, xTB, etc.), as well as post-processing and visualization of data (VESTA, Origin, Avogadro, Chemcraft, etc.).
  • Equipment
    Supercomputer cluster, including specialized nodes for calculations using artificial intelligence technologies.
Head of research project
  • Alexander Soldatov
    Doctor of Physical and Mathematical Sciences, Scientific Director «Materials Science and Synchrotron-Neutron Research» of Southern Federal University, Acting Director of the Smart Materials Research Institute SFedU, Head of the scientific laboratory «Frontier Laboratory of X-ray Spectral Nanometrology».
    Personal page
    Experience of scientific and pedagogical work – 44 years
    Research interests: Theoretical and experimental study of local atomic and electronic structure in various types of advanced nanomaterials, including: quantum dots, nanocatalysts, metal-ion battery materials, biomedical nanomaterials and others.
    Under the supervision of professor Soldatov, 29 applicants received PhD degree, and 5 received Doctor of Science degree. At the moment, there are 7 applicants for PhD degree under his supervision, and he is a consultant for 3 applicants for Doctor of Science degree.
    He is actively involved in teaching. He has written the textbook «Solid State Physics», over 57 teaching aids and three electronic multimedia textbooks.
    Professor Soldatov has developed and implemented the following courses: «Solid State Physics», «X-ray Spectroscopy», «Nanoscale Structure of Matter», «Electronic Structure of Matter», «Physics of Nanoclusters», «Multiscale Computer Modeling».
    He has worked as a visiting professor at leading foreign educational centers: Sapienza University of Rome (Italy), The University of Western Ontario (Canada), University of Antwerp (Belgium), University of Nijmegen (Netherlands), Free University of Berlin (Germany). He is a member of the editorial boards of a number of scientific journals, including the Journal of Structural Chemistry of the Russian Academy of Sciences, Journal of Surface Investigation: X-Ray, Synchrotron and Neutron Techniques, Nanotechnologies in Russia.
    ORCID: 0000-0001-8411-0546
    WOS Research ID: E-9323-2012
    Scopus Author ID: 7102129914
    ID RSCI: 1685
    more information
POSTDOC
The field of science and scientific directions – Nanotechnology, Materials, Physics
Place of work – Smart Materials Research Institute of Southern Federal University
Предполагаемая длительность работы – 2-3 года
  • Goals:
    The postdoc will be involved in cooperation with a team of specialists in the field of chemistry, physics and computer modeling. The postdoc must form a team around him/herself that will be able to solve diagnostic problems in the process of synthesizing new materials using machine learning methods.
  • Postdoc job requirements:
    − age up to 39;
    − PhD degree (or equivalent) in supercomputer modeling, materials science, applied mathematics, chemistry, physics;
    − fluent English (at least upper intermediate level - B2);
    − at least 3 publications (Scopus and Web of Science) on the topic of the project;
    − experience in data analysis and machine learning, with a focus on applications in materials science;
    − experience in computer modeling of materials properties or theoretical chemistry within the framework of ab initio approaches (density functional theory), or in semi-empirical methods for geometry optimization and calculations of thermodynamic properties, molecular dynamics;
    − experience with software for modeling materials properties (DFT\WFT: VASP, ADF, ORCA; molecular dynamics and (semi)empirical methods: LAMMPS, GROMACS, DFTB+, xTB, etc.), as well as post-processing and visualization of results (VESTA, Origin, Avogadro, Chemcraft, etc.);
    − experience in writing scientific articles and literature reviews.
  • Expected results:
    Publication preparation, RIA preparation, student supervision, training of scientific personnel, participation in scientific conferences
Salary – 120,000 rubles.
Additional support –support in obtaining a visa, official housing, assistance in employment and education of family members, internships, trips, visits to medical institutions, Russian language courses, etc.