Related papers: An Algebraic Geometry Method for Calculating DOS f…
The configurational density of states (CDOS) encodes all the relevant thermodynamic information contained in the interaction potentials for statistical mechanical systems. However, its explicit computation is usually a challenge for…
We present a quantitative version of Guessing Geodesics, which is a well-known theorem that provides a set of conditions to prove hyperbolicity of a given metric space. This version adds to the existing result by determining an explicit…
Excitations of a relativistic geometry are used to represent the theory of quantum electrodynamics. The connection excitations and the frame excitations reduce, respectively, to the electromagnetic field operator and electron field…
Projections of charged particle beam current density (profiles) are frequently used as a measure of beam position and size. In conventional practice only two projections, usually horizontal and vertical, are measured. This puts a severe…
Thermodynamic and electronic properties are obtained for a lattice-gas model fluid with self-consistent, partial, occupation of its sites; the self consistency consists in obtaining ionic configurations from grand-canonical Monte Carlo…
We consider a geometrization, i.e., we identify geometrical structures, for the space of density states of a quantum system. We also provide few comments on a possible application of this geometrization for composite systems.
We introduce spiral boundary conditions (SBCs) as a useful tool for handling the shape of finite-size periodic clusters. Using SBCs, a lattice model for more than two dimensions can be exactly projected onto a one-dimensional (1D) periodic…
An algorithm to calculate the density of states, based on the well-known Wang-Landau method, is introduced. Independent random walks are performed in different restricted ranges of energy, and the resultant density of states is modified by…
Parameterized tight-binding models fit to first principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally…
Motivated by the possibility of creating non-Abelian fields using cold atoms in optical lattices, we explore the richness and complexity of non-interacting two-dimensional electron gases (2DEGs) in a lattice, subjected to such fields. In…
The AB s-valent dimer is used to analyse bond formation and charge transfer within the tight-binding (TB) approximation. In this way a physical interpretation of the electronic structure and binding energy within density functional theory…
Mean-field electrostatics is used to calculate the bending moduli of an electric double layer for fixed surface charge density of a macroion in a symmetric 1:1 electrolyte. The resulting expressions for bending stiffness, Gaussian modulus,…
The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…
Understanding the interatomic bonding and electronic properties of two-dimensional (2D) materials is crucial for preparing high-performance 2D semiconductor materials. We have calculated the band structure, electronic properties, and…
A recently developed quasi two-dimensional exact-exchange formalism within the framework of Density Functional Theory has been applied to a strongly inhomogeneous interacting electron gas, and the results were compared with state-of-the-art…
We calculate the electron mobility for a quantum Lorentz model, which provides a realistic description of electrons in Helium gas, to second order in the gas density. We show that this provides sufficient theoretical information to allow…
Density matrix embedding theory (DMET) describes finite fragments in the presence of a surrounding environment. In contrast to most embedding methods, DMET explicitly allows for quantum entanglement between both. In this chapter, we discuss…
An analytical derivation of the vibrational density of states (DOS) of liquids, and in particular of its characteristic linear in frequency low-energy regime, has always been elusive because of the presence of an infinite set of purely…
An algebraic procedure to find extremal density matrices for any Hamiltonian of a qudit system is established. The extremal density matrices for pure states provide a complete description of the system, that is, the energy spectra of the…
We consider a set of electrostatic problems relevant for determining the real-space structure and the ground-state energy of a two-dimensional electron liquid subject to smooth external potentials. Three fundamental geometries are…