Related papers: Dynamic Hubbard model for solids with hydrogen-lik…

An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…

The hydrogen molecule contains the basic ingredients to understand the chemical bond, i.e, a pair of electrons. We show a step to understand The Correspondence Principle for chaotic system in the Chemical World. The hydrogen molecule is…

We derive the effective low energy Hamiltonian for the tight-binding model with the hopping integral slowly varying along the chain. The effective Hamiltonian contains the kinetic energy with position dependent mass, which is inverse to the…

To date, the Hubbard model and its strong coupling limit, the t-J model, serve as the canonical model for strongly correlated electron systems in solids. Approximating the Coulomb interaction by only the on-site term (Hubbard U-term),…

Hydrogen bonding plays a crucial role in biology and technology, yet it remains poorly understood and quantified despite its fundamental importance. Traditional models, which describe hydrogen bonds as electrostatic interactions between…

We developed a method which performs the coupled adiabatic spin and lattice dynamics based on the tight-binding electronic structure model, where the intrinsic magnetic field and ionic forces are calculated from the converged…

A perturbation theory scheme in terms of electron hopping, which is based on the Wick theorem for Hubbard operators, is developed. Diagrammatic series contain single-site vertices connected by hopping lines and it is shown that for each…

We study the Hydrogen atom as a quantum mechanical system with a Coulomb like potential, with a semiclassical approach based on an effective description of quantum mechanics. This treatment allows us to describe the quantum state of the…

A vibrational model of transport properties of dense fluids assumes that solid-like oscillations of atoms around their temporary equilibrium positions dominate the dynamical picture. The temporary equilibrium positions of atoms do not form…

We propose a method for the emulation of artificial spin orbit coupling in a system of ultracold, neutral atoms trapped in a tight-binding lattice. This scheme does not involve near-resonant laser fields, avoiding the heating processes…

Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates with a desired electronic density…

The Hubbard model in the strong-coupling regime is studied by the Kondo-lattice theory. If no symmetry is broken at a sufficiently low temperature in sufficiently low dimensions, an electron liquid is stabilized by the Fock-type exchange…

We use accurate first principles methods to study the network dynamics of hydrogenated amorphous silicon, including the motion of hydrogen. In addition to studies of atomic dynamics in the electronic ground state, we also adopt a simple…

We argue that the combination of strong repulsive interactions and high magnetic fields can generate electron pairing and superconductivity. Inspired by the large lattice constants of moir\'e materials, which make large flux per unit cell…

We present a model intended for rapid sampling of ground and excited state potential energy surfaces for first-row transition metal active sites. The method is computationally inexpensive and is suited for dynamics simulations where (1)…

We study a one-dimensional system of strongly correlated bosons on a dynamical lattice. To this end, we extend the standard Bose-Hubbard Hamiltonian to include extra degrees of freedom on the bonds of the lattice. We show that this minimal…

The Hamiltonian structures of several hybrid kinetic-fluid models are identified explicitly, upon considering collisionless Vlasov dynamics for the hot particles interacting with a bulk fluid. After presenting different pressure-coupling…

We present studies of the atomic limit of the extended Hubbard model with pair hopping for arbitrary electron density and arbitrary chemical potential. The Hamiltonian consists of (i) the effective on-site interaction $U$ and (ii) the…

Electronic correlations arise from the competition between the electrons' kinetic and Coulomb interaction energy and give rise to a rich phase diagram and many emergent quasiparticles. The binding of doubly-occupied and empty sites into a…

First-principles and semi-empirical tight binding calculations were performed to understand the adsorption of oxygen on the surface of two dimensional (2D) and zigzag stanene nano-ribbons. The intrinsic spin-orbit interaction is considered…