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Andrei V. Zaitsevskii:

Department of Innovations, B.P.Konstantinov Petersburg Nuclear Physics Institute, NRC "Kurchatov Institute", group leader; Chemistry Department, Moscow state University, principal researcher.

area of expertise:

• many-body perturbation theory
• theory of effective operators
• relativistic quantum chemistry
• theoretical chemistry of superheavy elements

current research activities:

• multireference relativistic coupled cluster theory
• first-principle based modeling of superheavy element properties
• theoretical chemistry of early transuranium elements

code for manipulating FSRCC effective Hamiltonian eigenstates

The code is designed to perform<\p>

• finite-field transition dipole moment calculations (A.V. Zaitsevskii, L.V. Skripnikov, A.V. Kudrin, A.V. Oleinichenko, E. Eliav, A.V. Stolyarov, Optics and Spectroscopy, 124, 4, 451-456 (2018))
• quasidiabatization by projection ( A. Zaitsevskii, N.S. Mosyagin, A.V. Stolyarov, E. Eliav, Phys. Rev. A, 96, 022516 (2017))
• Pade extrapolation of effective Hamiltonians (A. Zaitsevskii, E. Eliav. Int. J. Quantum Chem. 118 (23), e25772 (2018))<\li>

It is supposed that the effective Hamiltonians are obtained using Fock space relativistic coupled cluster facility of DIRAC, a relativistic ab initio electronic structure program (release DIRAC17 or later) or EXP-T code.

You can click here to download the source tarball (21 K). See the readme file therein for further instructions.

teaching:

Electronic structure modelling for complex systems

• preliminary notes
• designations
• one-electron approximation
• density functional theory
• colloquium
• beyond DFT
• pseudopotentials
• minimum program

Relativistic many-electron theory

• 1 Dirac equation
• 2 Non-relativistic limit and relativistic perturbation theory
• 3 Many-electron problem
• 4 Relativistic symmetry
• 5 Approximate relativistic electronic structure methods
• 6 Quasirelativistic (2c) methods. 2c pseudopotentials
• Relativistic theory of molecular electronic structure. Manual, 2005

Theory of effective operators and relativistic quantum chemistry in four hours

• Effective operators
• Relativistic quantum chemistry

personal page at the MSU information system (ISTINA)

contact information:

Petersburg Nuclear Physics Institute, Orlova Roscha 1, Gatchina, Leningrad district 188300, RUSSIA
email: [email protected] or [email protected]
Telephone/Fax: +7-(81371)-46106