Related papers: Deriving the Redfield equation for electronically …
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
Quantum systems which interact with their environment are often modeled by maximal dissipative operators or so-called Pseudo-Hamiltonians. In this paper the scattering theory for such open systems is considered. First it is assumed that a…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
Quantum simulation holds the promise of improving the atomic simulations used at EDF to anticipate the ageing of materials of interest. One simulator in particular seems well suited to modeling interacting electrons: the Rydberg atoms…
Evaluating the time-dependent dynamics of driven open quantum systems is relevant for a theoretical description of many systems, including molecular junctions, quantum dots, cavity-QED experiments, cold atoms experiments and more. Here, we…
From configuration interaction (CI) ab initio calculations, we derive an effective two-orbital extended Hubbard model based on the gerade (g) and ungerade (u) molecular orbitals (MOs) of the charge-transfer molecular conductor (TTM-TTP)I_3…
Extracting the Hamiltonian of interacting quantum-information processing systems is a keystone problem in the realization of complex phenomena and large-scale quantum computers. The remarkable growth of the field increasingly requires…
We formulate one dimensional many-body integrable systems in terms of a new set of phase space variables involving exchange operators. The hamiltonian in these variables assumes a decoupled form. This greatly simplifies the derivation of…
The earlier developed algorithm for constructing a self-conjugate Hamiltonian in the \eta-representation for Dirac particles interacting with a general gravitational field is extended to the case of electromagnetic fields. This Hamiltonian…
Time-resolved photoemission spectroscopy provides a unique and direct way to explore the real-time nonequilibrium dynamics of electrons and holes. The formal theory of the spectral function evolution requires inclusion of electronic…
In this thesis, we investigate the emergence of kinetic processes in finite quantum systems. We first generalize the Redfield theory to describe the dynamics of a small quantum system weakly interacting with an environment of finite heat…
Spin-charge separation is known to be broken in many physically interesting one-dimensional (1D) and quasi-1D systems with spin-orbit interaction because of which spin and charge degrees of freedom are mixed in collective excitations. Mixed…
A two-electron one-dimensional model of a heteroatomic molecule composed of two open-shell atoms is considered. Including only two electrons isolates and examines the effect that the highest occupied molecular orbital has on the Kohn-Sham…
We propose a one-channel, simple model to describe the dynamics of ultracold dipolar molecules around a F\"orster resonance. Slightly above a specific electric field, a collisional shielding can take place, suppressing the molecular losses…
We study the dynamics of a two-level system described by a slowly varying Hamiltonian and weakly coupled to the Ohmic environment. We follow the Bloch--Redfield perturbative approach to include the effect of the environment on qubit…
We extend the localized operator partitioning method (LOPM) [J. Nagesh, A.F. Izmaylov, and P. Brumer, J. Chem. Phys. 142, 084114 (2015)] to the time-dependent density functional theory (TD-DFT) framework to partition molecular electronic…
We derive a new perturbative quantum master equation for the reduced density matrix of a system interacting with an environment (with a dense spectrum of energy levels). The total system energy (system plus environment) is constant and…
The computational simulation of photo-induced processes in large molecular systems is a very challenging problem. Here, we present a detailed description of our implementation of a molecular dynamics with electronic transitions algorithm…
Within the framework of quantization of the macroscopic electromagnetic field, equations of motion and an effective Hamiltonian for treating both the resonant dipole-dipole interaction between two-level atoms and the resonant atom-field…
An efficient computational algorithm to implement a local operator approach to partitioning electronic energy in general molecular systems is presented. This approach, which rigorously defines the electronic energy on any subsystem within a…