Related papers: Hydrogen dynamics and light-induced structural cha…
Understanding the nature of solvated electrons is important in studying a range of chemical and biological phenomena. This study investigates the structural and dynamical behavior of an excess electron in water, examining different…
We investigate the real-time dynamics of the half-filled one-dimensional extended Hubbard model in the strong-coupling regime, when driven by a transient laser pulse. Starting from a wide regime displaying a charge-density wave in…
We develop a graph-based model of the hydrogen bond network in water, with a view towards quantitatively modeling the molecular-level correlational structure of the network. The networks are formed are studied by the constructing the model…
The kinetics of E' centers (silicon dangling bonds) induced by 4.7eV pulsed laser irradiation in dry fused silica was investigated by in situ optical absorption spectroscopy. The stability of the defects, conditioned by reaction with mobile…
We study photoinduced optical responses of one-dimensional strongly correlated electron systems. The optical conductivity spectra are calculated for the ground state and a photoexcited state in the one-dimensional Hubbard model at half…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
The hydrogen dynamics on a graphene sheet is studied in the presence of carbon vacancies. We analyze the motion of atomic H by means of molecular dynamics (MD) simulations, using a tight-binding Hamiltonian fitted to density-functional…
The resistance of hydrogen-bond networks to ambient flow in water produces viscoelectric stresses and contributes to electrostrictive pressure. Within Onsager's nonequilibrium thermodynamic framework, a lattice-gas description of aqueous…
Proposals for solid state quantum computing are extremely promising as they can be used to built room temperature quantum computers. If such a quantum computer is ever built it would require in-built sources of nonclassical states required…
Electronic coherences can be leveraged to control molecular dynamics, but such control is limited by ultrafast decoherence driven by coupling between electronic excitations and molecular vibrations. With the goal of understanding and…
Compressed hydrogen passes through a series of layered structures in which the layers can be viewed as distorted graphene sheets. The electronic structures of these layered structures can be understood by studying simple model systems- an…
Gibbs free energy models are derived from the calculated electronic and phonon structure of two possible models of $\gamma$-alumina, a defective spinel phase and a hydrogenated spinel phase. The intrinsic vacancies and hydrogen in the two…
The hydrogen-bond (H-bond) network of high-pressure water is investigated by neural-network-based molecular dynamics (MD) simulations with the first-principles accuracy. The static structure factors (SSFs) of water at three densities, i.e.,…
The microscopic control available over cold atoms in optical lattices has opened new opportunities to study the properties of quantum spin models. While a lot of attention is focussed on experimentally realizing ground or thermal states via…
In scenarios where electrons are confined to a flat surface, such as graphene, quantizing electrodynamics reveals intriguing insights. We find that one of Maxwell's equations manifests as part of the Hamiltonian, leading to novel…
In exploring the light-induced dynamics within the linear response regime, this study investigates the induced orbital angular momentum on a wide variety of electronic structures. We derive a general expression for the torque induced by…
A single trapped ion interacting with laser light in a radiofrequency trap is considered by diagonalization of full Hamiltonian of the system in a suitable basis. The energies, eigenvectors, probabilities of finding the atom in the ground…
The behaviour of many real-world phenomena can be modelled by nonlinear dynamical systems whereby a latent system state is observed through a filter. We are interested in interacting subsystems of this form, which we model by a set of…
We use ab initio simulations to study the static and dynamic properties of a sodium borosilicate liquid with composition 3Na_2O-B_2O_3-6SiO_2, i.e. a system that is the basis of many glass-forming materials. In particular we focus on the…
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and photosynthesis. A first-principles description of…