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The ideal superconductor provides a pristine environment for the delicate states of a quantum computer: because there is an energy gap to excitations, there are no spurious modes with which the qubits can interact, causing irreversible…
We propose a model for the photo-deactivation mechanism for DNA based upon accurate quantum chemical and molecular dynamical evaluations of model Watson/Crick nucleoside pairs and stacked pairs. Our results corroborate recent ultrafast…
The photoelectron properties of DNA and RNA bases are studied using many-body perturbation theory within the GW approximation, together with a recently developed Lanczos-chain approach. Calculated vertical ionization potentials, electron…
High-resolution photoemission has been used to study the electronic structure of the charge density wave (CDW) and superconducting (SC) dichalcogenide, 2H- NbSe2. From the extracted self-energies, important components of the quasiparticle…
Investigating quasiparticle excitations of molecules on surfaces through photoemission spectroscopy forms a major part of nanotechnology research. Resolving spectral features at these interfaces requires a comprehensive theory of electron…
Ionic transport in nanopores or nanochannels is key to many cellular processes and is now being explored as a method for DNA/polymer sequencing and detection. Although apparently simple in its scope, the study of ionic dynamics in confined…
The photonic environment can significantly influence emission properties and interactions among atomic systems. In such scenarios, frequently the electric dipole approximation is assumed that is justified as long as the spatial extent of…
The increasing utilization of charged particle beams for therapeutic purposes requires designing novel detector systems which shall be capable of assessing radiation quality for a diversity of ion species. It is shown that the pattern of…
The need to interpret ultraviolet photoemission data strongly motivates the refinement of first-principles techniques able to accurately predict spectral properties. In this work we employ Koopmans-compliant functionals, constructed to…
The quasiparticle (QP) energies, which are minus of the energies required by removing or produced by adding one electron from/to the system, corresponding to the photoemission or inverse photoemission (PE/IPE) spectra, are determined…
Compton scattering is one of the cornerstones of quantum physics, describing the fundamental interaction of a charged particle with photons. The Compton effect and its inverse are utilized in experiments driving free electrons by high…
A known source of decoherence in superconducting qubits is the presence of broken Cooper pairs, or quasiparticles. These can be generated by high-energy radiation, either present in the environment or purposefully introduced, as in the case…
Photon-nuclear reaction in a transport model frame, namely an Extended Quantum Molecular Dynamics (EQMD) model, has been realised at the photon energy of 70-140 MeV in the quasi-deuteron (QD) regime. For an important application, we pay a…
How quantum electron and nuclei motions affect biomolecular chemical reactions remains a central challengeable question at the interface of quantum chemistry and biology. Ultrafast charge migration in deoxyribonucleic acid (DNA) has long…
Numerous experiments on charge transfer in DNA yield a contradictory picture of the transfer: on the one hand they suggest that it is a very slow process and the charge is almost completely localized on one Watson-Crick pair, but on the…
Quasiparticle (QP) wave functions, also known as Dyson orbitals, extend the concept of single-particle states to interacting electron systems. Here we employ many-body perturbation theory in the GW approximation to calculate the QP wave…
As a key molecule of Life, Deoxyribonucleic acid (DNA) is the focus of numbers of investigations with the help of biological, chemical and physical techniques. From a physical point of view, both experimental and theoretical works have…
Introduction Theory of electromagnetic excitation and dissociation (Inelastic scattering at high energies: one-photon exchange, semiclassical approach and Glauber theory; Higher order electromagnetic effects, small xi-approximation)…
Nonlinear molecular excitations in DNA have traditionally been modelled using the nonlinear Schr\"odinger equation (NLSE). An alternative approach is based on the plane-base rotator model and the SU(2)/U(1) generalized spin coherent states,…
We propose a model Hamiltonian for describing charge transport through short homogeneous double stranded DNA molecules. We show that the hybridization of the overlapping pi orbitals in the base-pair stack coupled to the backbone is…