A5006184632- Advanced Chemical Physics Studies
- Atomic and Molecular Physics
- Spectroscopy and Quantum Chemical Studies
- Photochemistry and Electron Transfer Studies
- Electron and X-Ray Spectroscopy Techniques
- Cold Atom Physics and Bose-Einstein Condensates
- Radiation Therapy and Dosimetry
- nanoparticles nucleation surface interactions
- Advanced Radiotherapy Techniques
- Quantum Dots Synthesis And Properties
- Advanced Physical and Chemical Molecular Interactions
- Gold and Silver Nanoparticles Synthesis and Applications
- Quantum, superfluid, helium dynamics
- Semiconductor Quantum Structures and Devices
- Mass Spectrometry Techniques and Applications
- X-ray Spectroscopy and Fluorescence Analysis
- Graphene research and applications
- Free Radicals and Antioxidants
- Laser-Matter Interactions and Applications
- Laser-induced spectroscopy and plasma
- Spectroscopy and Laser Applications
- Mechanical and Optical Resonators
- Muon and positron interactions and applications
- Carbon Nanotubes in Composites
- Topological Materials and Phenomena
Peter the Great St. Petersburg Polytechnic University
2010-2023
Saint Petersburg Academic University
2018-2023
St Petersburg University
2020
Institute of Nuclear Physics of Lyon
2019
Institut de Physique des 2 Infinis de Lyon
2019
St. Petersburg State Technological Institute
2017-2019
Département de Chimie Moléculaire
2009-2011
Laboratoire de Chimie Théorique
2007-2011
Université Joseph Fourier
2007-2011
Institut de Chimie Moléculaire de Grenoble
2007-2011
The development of analytic-gradient methodology for excited states within conventional time-dependent density-functional theory (TDDFT) would seem to offer a relatively inexpensive alternative better established quantum-chemical approaches the modeling photochemical reactions. However, even though TDDFT is formally exact, practical calculations involve use approximate functional, in particular adiabatic approximation, which applications must be further validated. Here, we investigate...
Under the usual assumption of noninteracting v-representability, density-functional theory (DFT) together with time-dependent DFT (TDDFT) provide a formally exact single-reference method suitable for theoretical description electronic excited-states large molecules, and hence excited-state potential energy surfaces important photochemistry. The quality this is limited in practice by need to use approximate exchange-correlation functionals. In particular it far from clear how well...
A time-dependent density-functional (TDDFT) response equation for the effective Kohn-Sham potential instead of electron densities is presented that enables use orbital-dependent exchange-correlation kernels. In combination with frequency-dependent exact-exchange kernel present approach describes long-range charge-transfer excitations qualitatively correct in contrast to standard TDDFT methods, as shown by formal analysis and applications molecular systems. Even obtained adiabatic...
Processes leading to possible anharmonic dipole-plasmon oscillations in alkali-metal clusters are investigated. The electronic excitation spectrum of sodium including highly excited states with more than one plasmon is calculated an approach based on the separation center mass and intrinsic motion delocalized electrons. analyzed terms collective oscillations, electron motion, their interaction. latter primary importance. It responsible for anharmonicity giant dipole oscillations. predicted...
We present a theoretical model to study the dynamics of metallic clusters embedded in rare gas matrix. describe active electrons cluster using time dependent density functional theory, while surrounding matrix is described terms classical molecular polarizable atoms. The coupling between and atoms deduced from work Groß Spiegelmann [J. Chem. Phys. 108, 4148 (1998)] reformulated explicitly simple efficient form. electron interaction takes form an averaged dipole fluctuation term, which...
Abstract A time‐dependent density functional theory (TDDFT) method using the nonadiabatic exact‐exchange kernel is discussed. Compared to previous TDDFT methods with orbital‐dependent kernels, presented exact exchange (TDEXX) approach avoids a numerical unstable inversion of Kohn–Sham response function. If complete frequency dependency taken into account, then proposed yields long‐range distance behavior charge‐transfer (CT) excitation energies qualitatively correctly. The relation between...
We demonstrate that the electron energy loss spectrum in collision with metal clusters or fullerenes depends strongly on scattering angle of electron. This results from fact excitation probability surface plasmon modes different multipolarity is correlated derive kinematic conditions under which given angular momentum dominates cross section. perform our treatment resonance approximation and also random phase exchange using wavefunctions Hartree-Fock jellium model. compare predictions these...
We have applied the dynamical jellium model for metal clusters, which treats simultaneously vibrational modes of ionic background in a cluster, quantized electron motion and interaction between electronic subsystems beyond adiabatic approximation, calculation widths excitations clusters caused by multiphonon transitions, investigated their temperature dependences. also estimated decay time energy relaxation clusters.
We present a theoretical study of small sodium clusters embedded in rare-gas matrix. describe the active electrons cluster using time-dependent density-functional-theory method, while surrounding polarizable atoms are treated by classical molecular dynamics. spectroscopic properties ${\mathrm{Na}}_{2}$ and ${\mathrm{Na}}_{8}$ an Ar environment means real-time It is found that material has strong influence on optical Na clusters. polarization core repulsion act opposite directions, so actual...
Time-dependent density-functional theory in the response regime is shown to yield qualitatively correct charge-transfer excitation energies system HeH(+) if exact Kohn-Sham exchange potential employed determine orbitals and eigenvalues entering time-dependent calculation. The exact-exchange kernel frequency-independent and, like conventional kernels local density approximation or generalized gradient approximations, does not contribute energy. This shows that it can be exchange-correlation...
In this paper we suggest the many-body treatment for inelastic scattering of fast electrons on metal clusters. The accurate theory process is necessary because in cluster experience collective excitations during collision. We perform our calculation random phase approximation with exchange using wavefunctions Hartree - Fock jellium model and also plasmon resonance approximation. latter approach appropriate to treat analyse differential total cross sections elucidate relative importance...
In this work we treat inelastic scattering of fast electrons on metal clusters in the range transferred energies above ionization threshold. We demonstrate that energy many-electron collective excitations, namely, volume plasmons, provide dominating contribution to differential cross section resulting its resonance behavior. The volume-plasmon resonances excited cluster during collision decay via process. determine frequency and autoionization width plasmon excitations. order elucidate role...
The electronic structure of atomic clusters is studied as a function the geometrical parameters and number atoms N in clusters. Self-consistent electron wave functions energies are calculated for with closed open shells ranging from 4 to 40 various radii positive cluster cores. These calculations done both homogeneous inhomogeneous jellium models core. equilibrium values core radius have been obtained using ab initio Hartree-Fock valence electrons. importance role nonlocal exchange...
Theoretical results are presented for double photoionization and ionization with excitation of the metastable $2{}^{1,3}S$ states helium. We employ momentum space formulation close-coupling theory to describe nonperturbatively electron-electron interaction in final state. A large Laguerre basis is used obtain convergent (CCC) results. In addition, we a B-spline target states. The cover continuously photon energy range from double-photoionization threshold asymptotic limit infinite energy....
Heterostructures with multiple strongly coupled quantum wells, such as super-multiperiod (SMP) superlattices (SLs), are promising semiconductor devices, which may contain hundreds or even thousands of layers 100 more periods synthesized by molecular beam epitaxy (MBE) to high structural perfection. The proposed characterization method employs matched application high-resolution x-ray diffractometry (XRD), reflectometry (XRR), and, for the first time, deep XRR (DXRR) allows study SMP...
Abstract Kohn-Sham methods with orbital-dependent exchange-correlation functionals, in particular exact-exchange methods, are discussed. The numerical stability of optimized-effective-potential to construct the potential case energy functionals is considered. A numerically stable method briefly presented. new ansatz for time-dependent density-functional response regime considered and an based on it discussed demonstrated that this able treat qualitatively correctly charge-transfer excitations.
New calculations of the low-energy electron attachment cross section to metallic clusters are reported. We include all bound states negative ion as possible final for and calculate section, which results in more spectra structure than previously The refined earlier work, that they no longer depend on experimental optical data. Instead, an RPAE calculation collective resonance cluster is performed.
Phaseshifts, partial and total cross sections for elastic electron scattering by small sodium clusters are calculated. The non-local dynamic interaction of the extra with neutral cluster is described within many-body framework Dyson's equation. Low-energy resonances energies bound quasibound states shown to be very sensitive exchange polarization interactions.