Related papers: Wavefunctions for large systems as basis for elect…
Several methods are constructed for large-scale electronic structure calculations. Test calculations are carried out with up to 10^7 atoms. As an application, cleavage process of silicon is investigated by molecular dynamics simulation with…
We present the first wavelet-based all-electron density-functional calculations to include gradient corrections and the first in a solid. Direct comparison shows this approach to be unique in providing systematic ``transparent''…
Scattering of electromagnetic waves by many small particles of arbitrary shapes is reduced rigorously to solving linear algebraic system of equations bypassing the usual usage of integral equations. The matrix elements of this linear…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
We combine Maxwell's equations with Eulers's equation, related to a velocity field of an immaterial fluid, where the density of mass is replaced by a charge density. We come out with a differential system able to describe a relevant…
Relations between particle and wave properties for charge carriers in periodic potentials of crystalline metals and semiconductors are derived. The particle aspects of electrons and holes in periodic potentials are considered using…
We propose to quantify the "correlation" inherent in a many-electron (or many-fermion) wavefunction by comparing it to the unique uncorrelated state that has the same single-particle density operator as it does.
The structure function is a useful quantity to characterize wavefront distortions. We derive expressions for the structure functions of the averaged wavefront phase and slopes. The expressions are valid within the inertial range of…
Several methodologies are developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The important methodological concepts are (i) generalized Wannier state, (ii) Krylov subspace and (iii)…
The calculation of realistic N-body wave functions for identical fermions is still an open problem in physics, chemistry, and materials science, even for N as small as two. A recently discovered fundamental algebraic structure of many-body…
A numerical approach to the problem of wave scattering by many small particles is developed under the assumptions k<<1, d>>a, where a is the size of the particles and d is the distance between the neighboring particles. On the wavelength…
The problem of counting the number of waves arriving at the vertex of a polyhedron is motivated by physics. In the article it was solved for the case of Platonic solid using three nontrivial results from number theory. This growth turns out…
The ultimate goal of electronic structure calculations is to make the left and right hand sides of the titled ``equation'' as close as possible. This requires high-precision treatment of relativistic, correlation, and quantum…
Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
In solid-state physics/chemistry, a precise understanding of defect formation and its impact on the electronic properties of wide-bandgap insulators is a cornerstone of modern semiconductor technology. However, complexities arise in the…
The grand potential of a system of interacting electrons is considered as a stationary point of a self-energy functional. It is shown that a rigorous evaluation of the functional is possible for self-energies that are representable within a…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
Advantages of introducing the electron structure function in electron induced processes are demonstrated. At present energies the same experiment gives more precise description of the electron than photon structure. The momentum scales…
We introduce a new basis function (the spherical gaussian) for electronic structure calculations on spheres of any dimension $D$. We find \alert{general} expressions for the one- and two-electron integrals and propose an efficient…