Related papers: An Algebraic Geometry Method for Calculating DOS f…
Electronic density of states (DOS) plays a crucial role in determining and understanding materials properties. We investigate the machine learnability of additive atomic contributions to electronic DOS, focusing on atom-projected DOS rather…
We examine the dynamic and geometric phases of the electron in quantum mechanics using Hestenes' spacetime algebra formalism. First the standard dynamic phase formula is translated into the spacetime algebra. We then define new formulas for…
The Density Matrix Renormalization Group (DMRG) has become a powerful numerical method that can be applied to low-dimensional strongly correlated fermionic and bosonic systems. It allows for a very precise calculation of static, dynamic and…
We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in "real space" and the use of non-uniform…
We discuss a new density of states (DoS) approach to solve the complex action problem that is caused by topological terms. The key ingredient is to use open boundary conditions for (at least) one of the directions, such that the…
Electronic density of states (DOS) at Fermi level has been investigated in ultrathin Ag films grown on Si(111)-(7x7) down to the two dimensional limit of a single atomic layer. Measurement of DOS at Fermi level by scanning tunneling…
The two-phase thermodynamic (2PT) model {[}J. Chem. Phys., \textbf{119}, 11792 (2003){]} provides a promising paradigm to efficiently determine the ionic entropies of liquids from molecular dynamics (MD). In this model, the vibrational…
We study the influence of electron-electron interactions on the density of states (DOS) of clean 2D electron gas. We confirm the linear cusp in the DOS around the Fermi level, which was obtained previously. The cusp crosses over to a pure…
A novel method for the calculation of the energy dispersion relation (EDR) and density of states (DOS) in one (1D) and two (2D) dimensions is introduced and applied to linear lattices (1D) and square and hexagonal lattices (2D). The (van…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
The algebraic molecular model is used in $^{12}$C to construct densities and transition densities connecting low-lying states of the rotovibrational spectrum, first and foremost those belonging to the rotational bands based on the ground…
Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a…
In the limit of low adatom concentration, we obtain exact analytic expressions for the local and total density of states (LDOS, TDOS) for a tight-binding model of adatoms on graphene. The model is not limited to nearest-neighbor hopping but…
We present a novel method for the calculation of the energy density of states D(E) for systems described by classical statistical mechanics. The method builds on an extension of a recently proposed strategy that allows the free energy…
Building on the development of momentum state lattices (MSLs) over the past decade, we introduce a simple extension of this technique to higher dimensions. Based on the selective addressing of unique Bragg resonances in matter-wave systems,…
1-Dimensional (1D) photonics crystals with and without defects have been numerically studied using efficient Transfer Matrix Method (TMM). Detailed numerical recipe of the TMM has been laid out. Dispersion relation is verified for the…
The Density Matrix Renormalization Group (DMRG) has become a powerful numerical method that can be applied to low-dimensional strongly correlated fermionic and bosonic systems. It allows for a very precise calculation of static, dynamical…
For classical discrete systems on periodic lattice under constant composition x, we derive explicit expression of any-order moments for configurational density of states (CDOS). The derived expression clarifies that any-order moments can…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
We consider the Lieb-Liniger model for a gas of bosonic $\delta-$interacting particles. Using Algebraic Bethe Ansatz results we compute the thermodynamic limit of the form factors of the density operator between finite entropy eigenstates…