Related papers: Smearing Formulas for Density Matrices
In biological and synthetic materials, many important processes involve charges that are present in a medium with spatially varying dielectric permittivity. To accurately understand the role of electrostatic interactions in such systems, it…
In this work, we propose an efficient and accurate computational method to evaluate the many-potential $\alpha\left(Z\alpha\right)^{n\ge3}$ vacuum polarization density of hydrogen-like atoms within the finite-basis approximation of the…
This work is devoted to the study of dissipative fluid systems, through the lens of a geometric variational formulation. Building upon previous works extending Hamilton's principle to non-equilibrium thermodynamics, the present method…
We develop a dielectric matrix and analyze plasmon dispersion in strongly coupled charged-particle bilayers in the quantum domain. The formulation is based on the classical quasi-localized charge approximation (QLCA) and extends the QLCA…
A new approach is developed within the first-order Born approximation to light scattering from a collection of particles with $\mathcal{L}$ types. Two $\mathcal{L}\times\mathcal{L}$ matrices called pair-potential matrix (PPM) and…
The density of an atom in a state of well-defined angular momentum has a specific finite spherical harmonic content, without and with interactions. Approximate single-particle schemes, such as the Hartree, Hartree-Fock, and Local Density…
This paper describes the results of our theoretical and numerical studies of hydrodynamic interactions in a suspension of spherical particles confined between two parallel planar walls, under creeping-flow conditions. We propose a novel…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
The paper presents numerical simulations performed on dielectric properties of two-dimensional binary composites on eleven regular space filling tessellations. First, significant contributions of different parameters, which play an…
Recently I proposed a new method for solving the pairing Hamiltonian with the pair-condensate wavefunction ansatz based on the Heisenberg equations of motion for the density matrix operators. In this work an improved version is given by…
We present new formalism for description of the neutrino oscillations in matter with varying density. The formalism is based on the Magnus expansion and has a virtue that the unitarity of the S-matrix is maintained in each order of…
1: New approach to theory of light refraction 1.1. Refraction in gas; 1.2. Light refraction in liquids and solids 2: Mesoscopic theory of Brillouin light scattering 2.1. Traditional approach; 2.2. Fine structure of scattering; 2.3.…
The problem of electron scattering on the one-dimensional complexes is considered. We propose a novel theoretical approach to solution of the transport problem for a quantum graph. In the frame of the developed approach the solution of the…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
Since the mass of the electron is very small relative to atomic masses, Thomson scattering of low-energy photons ($h\nu \ll m_ec^2$) produces thermal Doppler frequency shifts that are much larger than atomic Doppler widths. A method is…
We calculate the S-matrix correlation function for chaotic scattering on quantum graphs and show that it agrees with that of random--matrix theory (RMT). We also calculate all higher S-matrix correlation functions in the Ericson regime.…
A critical challenge for density functional theory (DFT) in practice is its limited ability to treat static electron correlation, leading to errors in its prediction of charges, multiradicals, and reaction barriers. Recently, we combined…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
Approximating non-linear kernels using feature maps has gained a lot of interest in recent years due to applications in reducing training and testing times of SVM classifiers and other kernel based learning algorithms. We extend this line…
We present a semiclassical S-matrix study of inelastic collinear electron-hydrogen scattering. A simple way to extract all necessary information from the deflection function alone without having to compute the stability matrix is described.…