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Dissociative electron attachment, that is, the cleavage of chemical bonds induced by low-energy electrons, is difficult to model with standard quantum-chemical methods because the involved anions are not bound but subject to autodetachment.…
A relativistic transient absorption theory is derived, implemented and validated within the dipole approximation based on the time-dependent Dirac equation. Time-dependent simulations have been performed using the Dirac equation and the…
We simulate scanning probe imaging of the local density of states related to scattering Fermi level wave functions inside a resonant cavity. We calculate potential landscape within the cavity taking into account the Coulomb charge of the…
We propose a practical approximation to the exchange-correlation functional of (time-dependent) density functional theory for many-electron systems coupled to photons. The (time non-local) optimized effective potential (OEP) equation for…
We present a computationally tractable scheme of time-dependent transport phenomena within open-boundary time-dependent density-functional-theory. Within this approach all the response properties of a system are determined from the…
We apply theoretically open-loop quantum optimal control techniques to provide methods for the verification of various quantum coherent transport mechanisms in natural and artificial light-harvesting complexes under realistic experimental…
We develop a real-time Full Configuration Interaction Quantum Monte Carlo approach for the modeling of driven-dissipative open quantum systems. The method enables stochastic sampling of the Liouville-von-Neumann time evolution of the…
A four-way coupling scheme for the direct numerical simulation of particle-laden flows is developed and analyzed. It employs a novel adaptive multi-relaxation time lattice Boltzmann method to simulate the fluid phase efficiently. The…
The recently proposed effective potential theory [Phys. Rev. Lett. 110, 235001 (2013)] allows evaluating transport in coupled plasmas with the well-developed formalisms for systems with binary collisions. To facilitate practical…
We report a method for the evaluation of the one-loop self-energy, to all orders in the external binding field, using a Gaussian basis set expansion. This choice of basis is motivated by its widespread use in molecular calculations. For a…
A new approach to the electroweak properties of two--particle composite systems is developed. The approach is based on the use of the instant form of relativistic Hamiltonian dynamics. The main novel feature of this approach is the new…
We present a new approach for simulating X-ray absorption spectra based on linear-response density cumulant theory (LR-DCT) [A. V. Copan and A. Yu. Sokolov, J. Chem. Theory Comput., 2018, 14, 4097 - 4108]. Our new method combines the…
A plasma transport theory that spans weak to strong coupling is developed from a binary collision picture, but where the interaction potential is taken to be an effective potential that includes correlation effects and screening…
A new type of self-similar potential is used to study a multibarrier system made of graphene. Such potential is based on the traditional middle third Cantor set rule combined with a scaling of the barriers height. The resulting transmission…
The microscopic quantum theory of nonlinear stimulated scattering of chiral particles in doped $AB$ stacked bilayer graphene on Coulomb field of charged impurities in the presence of strong coherent electromagnetic radiation is presented.…
We consider charge transport in nanopores where the dielectric constant inside the nanopore is much greater than in the surrounding material, so that the flux of the electric fields due to the charges is almost entirely confined to the…
Optical pump-probe techniques like absorption spectroscopy and microwave conductivity are widely used to characterize the carrier dynamics in perovskites for optoelectronic applications. In contrast to the prevalent assumption of…
The problem of electron scattering on the one-dimensional complexes is considered. We propose a novel theoretical approach to solution of the transport problem for a quantum graph. In the frame of the developed approach the solution of the…
The concept of the effective one-electron potentials (OEP) has been useful for many decades in efficient description of electronic structure of chemical systems, especially extended molecular aggregates such as interacting molecules in…
We present an efficient numerical approach for treating ballistic quantum transport across devices described by tight binding (TB) Hamiltonians designated to systems with localized potential defects. The method is based on the wave function…