Related papers: Wavefunctions for large systems as basis for elect…
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…
We develop a theoretical and computational framework to study polarons in semiconductors and insulators from first principles. Our approach provides the formation energy, excitation energy, and wavefunction of both electron and hole…
Using the example of the Davydov soliton - a large acoustic polaron in one dimension - we demonstrate that the electron wave function can be fissioned in two or more long-lived, well-localized and spatially arbitrarily far separated…
We investigate Monte Carlo energy and variance minimization techniques for optimizing many-body wave functions. Several variants of the basic techniques are studied, including limiting the variations in the weighting factors which arise in…
The last decade has seen a large increase in the number of electronic-structure calculations that involve adding a Hubbard term to the local density approximation band-structure Hamiltonian. The Hubbard term is then solved either at the…
All integrals needed to evaluate the correlated wave functions with polynomial terms of inter-electronic distance are included. For this form of the wave function, the integrals needed can be expressed as a product of integrals involving at…
The diffusion of large databases collecting different kind of material properties from high-throughput density functional theory calculations has opened new paths in the study of materials science thanks to data mining and machine learning…
We report numerical investigations of wave turbulence in a vibrating plate. The possibility to implement advanced measurement techniques and long time numerical simulations makes this system extremely valuable for wave turbulence studies.…
The electron structure function method is applied to calculate model-independent radiative corrections to an asymmetry of electron-proton scattering. The representations for both spin-independent and spin-dependent parts of the…
For the focusing, energy critical wave equation in dimension 5, we construct multi-solitons with any number of solitons, any choice of signs, speeds, scaling parameters and translation parameters. This requires to revisit in depth previous…
We use the fractional integrals to describe fractal solid. We suggest to consider the fractal solid as special (fractional) continuous medium. We replace the fractal solid with fractal mass dimension by some continuous model that is…
We show some of the mathematics that is being developed for the computation of deep inelastic structure functions to three loops. These include harmonic sums, harmonic polylogarithms and a class of difference equations that can be solved…
Probabilities to find a chosen number of electrons in flexible domains of space are calculated for highly correlated wave functions. Quantum mechanics can produce higher probabilities for chemically relevant arrangements of electrons in…
In this paper we investigate the gravitational waves emission by stellar dynamical structures as complex systems in the quadrupole approximation considering bounded and unbounded orbits. Precisely, after deriving analytical expressions for…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
This document attempts to clarify potential confusion regarding electrostatics calculations, specifically in the context of biomolecular structure and specifically as regards the units typically used to contour/visualize isopotential…
We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…
The main result of this work is the construction of multi-solitons solutions that is to say solutions that are time asymptotics to a sum of decoupling solitary waves for the full water waves system with surface tension.
An integral representation of solutions of the wave equation as a superposition of other solutions of this equation is built. The solutions from a wide class can be used as building blocks for the representation. Considerations are based on…
Density-functional theory is used to study the electronic structure of quantum dots in a magnetic field. New series of magic numbers are found for the total angular momentum of electrons. The empirical formula for the plateau width is…