Related papers: Environment Dependent Interatomic Potential for Bu…
We experimentally demonstrate a dynamical classification approach for investigation of topological quantum phases using a solid-state spin system through nitrogen-vacancy (NV) center in diamond. Similar to the bulkboundary correspondence in…
We investigate the properties of $\Lambda$ hyperon in $\Lambda$-hypernuclei using an effective nuclear density functional theory which is based on the low-energy effective field theory. It expands the energy density in the power of Fermi…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
A detailed understanding of the material response to rapid compression is challenging and demanding. For instance, the element gold under dynamic compression exhibits complex phase transformations where there exist some large discrepancies…
We discuss physical properties of strongly correlated electron states for a linear chain obtained with the help of the recently proposed new method combining the exact diagonalization in the Fock space with an ab initio readjustment of the…
Diamond and diamond-like carbon (DLC) coatings are widely employed for their exceptional mechanical, thermal and chemical properties, but their industrial application is often limited by weak adhesion to metallic substrates. In this work,…
Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…
We study the two-body problem of the ultracold fermionic alkaline-earth (like) atoms in the electronic $^1$S$_0$ state ($g$-state) and $^3$P$_0$ state ($e$-state), which are confined in a quasi-one-dimensional (quasi-1D) tube. In addition,…
We present a theory for the interfacial wetting phase behaviour of binary liquid mixtures on rigid solid substrates, applicable to both miscible and immiscible mixtures. In particular, we calculate the binding potential as a function of the…
We describe an empirical, self-consistent, orthogonal tight-binding model for zirconia, which allows for the polarizability of the anions at dipole and quadrupole levels and for crystal field splitting of the cation d orbitals. This is…
We developed a new physical model to predict macroscopic properties of inorganic molten systems using a realistic description of inter-atomic interactions. Unlike the conventional approach, which tends to overestimate viscosity by several…
Heterointerfaces of cubic boron nitride (cBN) with diamond have garnered significant interest due to their ultra-wide bandgaps and small lattice mismatch ($\sim1.5$\%), offering promising advancements in high-power and high-frequency…
The Hubbard model is investigated in the framework of lattice density functional theory (LDFT). The single-particle density matrix $\gamma_{ij}$ with respect the lattice sites is considered as the basic variable of the many-body problem. A…
The electron-phonon interaction contribution to the electronic energies is included in density functional total energy calculations with ab initio pseudopotentials via the Allen formalism [Phys. Rev. B 18, 5217 (1978)] to obtain temperature…
We model the dynamics of attractively interacting ultracold bosonic atoms in a quasi-one-dimensional wave-guide with additional harmonic trapping. Initially, we prepare the system in its ground state and then shift the zero of the harmonic…
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing support material for nanostructures for electrocatalytic…
We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high energy…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
Force matching is an established technique to generate effective potentials for molecular dynamics simulations from first-principles data. This method has been implemented in the open source code potfit. Here, we present a review of the…
Many atomic liquids can form transient covalent bonds reminiscent of those in the corresponding solid states. These directional interactions dictate many important properties of the liquid state, necessitating a quantitative, atomic-scale…