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A new approach to chemical bonding is introduced in order to provide an improved understanding of the connection between basic quantum mechanics and the covalent pair bond. It's focus is on the fact that the energy of the bond is largely…
One-dimensional model for study of sub--femtosecond experiment with metal surface is put forward. The important features of the system, such as the pseudopotential for electron motion in the metal bulk, abrupt decrease of the normal to the…
The way atoms attach to each other defines the function(s), e.g., mechanical, optical, electronic, of a given material. The nature of the chemical bond is, therefore, one of the most fundamental issues in materials. Both ionic interactions,…
We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic…
Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence…
We develop a computational method for evaluating the damping of vibrational modes in mono-atomic metallic chains suspended between bulk crystals under external strain. The damping is due to the coupling between the chain and contact modes…
A coupled atomistic spin and lattice dynamics approach is developed which merges the dynamics of these two degrees of freedom into a single set of coupled equations of motion. The underlying microscopic model comprises local exchange…
We introduce a novel coarse-grained bead-spring model for flexible polymers to systematically examine the effects of an adjusted bonded potential on the formation and stability of structural macrostates in a thermal environment. The density…
Diamond-based coatings are employed in several technological applications, for their outstanding mechanical properties, biocompatibility, and chemical stability. Of significant relevance is the interface with silicon oxide, where phenomena…
We generate a series of pseudopotentials to examine the relationship between pseudoatomic properties and solid-state results. We find that lattice constants and bulk moduli are quite sensitive to eigenvalue, total-energy difference and tail…
Diamond defects are among the most promising qubits. Modelling their properties through accurate quantum mechanical simulations can further their development into robust units of information. We use the recently developed capped density…
Next-generation lithium-ion batteries with silicon anodes have positive characteristics due to higher energy densities compared to state-of-the-art graphite anodes. However, the large volume expansion of silicon anodes can cause high…
A geometrical model which captures the main ingredients governing atom-diatom collinear chemical reactions is proposed. This model is neither near-integrable nor hyperbolic, yet it is amenable to analysis using a combination of the recently…
An increase of static friction during stationary contacts of two solids due to interfacial chemical bonding has been reported in multiple experiments. However, the physics underlying such frictional aging is still not fully understood…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
The screened electron-electron interaction in a multi-band electron system is calculated within the random phase approximation and in the tight-binding representation. The obtained dielectric matrix contains, beside the usual site-site…
This study details the conditions under which strong-coupling perturbation theory can be applied to the molecular crystal model, a fundamental theoretical tool for analysis of the polaron properties. I show that lattice dimensionality and…
We investigate the feasability of improving the semi-empirical density functional based tight-binding method (DFTB) through a general and transferable many-body repulsive potential for pure silicon using a common machine-learning framework.…
Carbon at extreme conditions is the focus of intensive scientific inquiry due to its importance for applications in inertial confinement fusion experiments and for understanding the interior structure of carbon-rich exoplanets. The extreme…
We study the many-body phases of bosonic atoms with $N$ internal states confined to a 1D optical lattice under the influence of a synthetic magnetic field and strong repulsive interactions. The $N$ internal states of the atoms are coupled…