Related papers: An orthogonal electronic state view on charge delo…
Bond breaking in the presence of highly energetic carriers is central to many important phenomena in physics and chemistry, including radiation damage, hot-carrier degradation, activation of dopant-hydrogen complexes in semiconductors, and…
We propose quantum-selected configuration interaction (QSCI), a class of hybrid quantum-classical algorithms for calculating the ground- and excited-state energies of many-electron Hamiltonians on noisy quantum devices. Suppose that an…
Electron and phonon states in two different models of intentionally disordered superlattices are studied analytically as well as numerically. The localization length is calculated exactly and we found that it diverges for particular…
We propose a new method for simulating electron dynamics in open quantum systems out of equilibrium, using a finite atomistic model. The proposed method is motivated by the intuitive and practical nature of the driven Liouville von-Neumann…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
Bipartite composite boson (quasiboson) systems, which admit realization in terms of deformed oscillators, were considered in our previous paper from the viewpoint of entanglement characteristics. These characteristics, including…
Why kinetically stable oil droplets in water spontaneously acquire a negative charge remains one of the most vigorously debated questions in interfacial science. Here, we combine neural-network based deep potential molecular dynamics with a…
A new numerical method is proposed for determining the low-frequency dynamics of the charge carrier coupled to the deformable quantum lattice. As an example, the polaron band structure is calculated for the one-dimensional Holstein model.…
One-dimensional quantum emitters with chiral couplings can exhibit nonreciprocal decay channels, along with light-induced dipole-dipole interactions mediated via an atom-waveguide interface. When the position disorders are introduced to…
The electronic structure of nanocrystalline (nc-) TiC/amorphous C nanocomposites has been investigated by soft x-ray absorption and emission spectroscopy. The measured spectra at the Ti 2p and C 1s thresholds of the nanocomposites are…
We investigate low-temperature dephasing in several model systems, where a quantum degree of freedom is coupled to a bath. Dephasing, defined as the decay of the coherence of inital non-equilibrium states, also influences the dynamics of…
We present an approach to electronic polarization in molecular solids treated as a set of quantum systems interacting classically. Individual molecules are dealt with rigorously as quantum-mechanical systems subject to classical external…
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…
We discuss the steady-state electronic transport in solid-state and molecular devices in the quantum regime. The decimation technique allows a comprehensive description of the electronic structure. Such a method is used, in conjunction with…
Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B. D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods for atoms which reproduce, at fixed finite subspace dimension, the exact…
There has been significant interest in exploring topological disclination states, which effectively probe the band topology of the host material beyond the conventional bulk-edge correspondence. While most studies in this area have…
We present a hybrid method based on a combination of quantum/classical molecular dynamics (MD) simulations and a mod el Hamiltonian approach to describe charge transport through bio-molecular wires with variable lengths in presence o f a…
In this study, a formal definition, robustness analysis and discussion on the control of a position-based semiconductor charge qubit are presented. Such a qubit can be realized in a chain of coupled quantum dots, forming a register of…
Semiclassical electrodynamics is an appealing approach for studying light-matter interactions, especially for realistic molecular systems. However, there is no unique semiclassical scheme. On the one hand, intermolecular interactions can be…
We summarize briefly the main results obtained within the proposed EDABI method combining Exact Diagonalization of (parametrized) many-particle Hamiltonian with Ab Initio self-adjustment of the single-particle wave function in the…