Related papers: Dynamical pseudopotentials
A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…
Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic…
The article presents an alternative approach to the definition of vector electrodynamic potential and its properties. It is shown that generally it has vortical and potential components. The system of differential equations of generalized…
Making use of the energetics and equations of state of defective uranium dioxide that calculated with first-principles method, we demonstrate a possibility of constraining the formation energy of point defects by measuring the transition…
We address the outstanding problem of electron pairing in the presence of strong Coulomb repulsion at small to moderate values of the Coulomb parameter, $r_s \lesssim 2$, and demonstrate that the pseudopotential framework is fundamentally…
We present an optical picture of linear-optics superradiance, based on a single scattering event embedded in a dispersive effective medium composed by the other atoms. This linear-dispersion theory is valid at low density and in the…
It is well understood that various alternatives are available within EM theory for the definitions of energy density, momentum transfer, EM stress-energy tensor, and so forth. Although the various options are all compatible with the basic…
This work revisits the classical concept of electric energy and suggests that the common definition is likely to generate large errors when dealing with nanostructures. For instance, deriving the electrostatic energy in semiconductors using…
By adding a non-linear core correction to the well established Dual Space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew Burke Ernzerhof (PBE)…
We construct integrable pseudopotentials with an arbitrary number of fields in terms of elliptic generalization of hypergeometric functions in several variables. These pseudopotentials yield some integrable (2+1)-dimensional hydrodynamic…
We derive a generalized zero-range pseudopotential applicable to all partial wave solutions to the Schroedinger equation based on a delta-shell potential in the limit that the shell radius approaches zero. This properly models all higher…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
The transcorrelated (TC) method performs a similarity transformation on the electronic Schr\"odinger equation via Jastrow factorization of the wave function. This has demonstrated significant advancements in computational electronic…
We study layered systems and heterostructures of s-wave superconductors by means of a suitable generalization of Dynamical Mean-Field Theory. In order to reduce the computational effort, we consider an embedding scheme in which a relatively…
Early energy-momentum investigations for gravitating systems gave reference frame dependent pseudotensors; later the quasilocal idea was developed. Quasilocal energy-momentum can be determined by the Hamiltonian boundary term, which also…
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…
A new pseudopotential generation method is presented which significantly improves transferability. The method exploits the flexibility contained in the separable Kleinman-Bylander form of the nonlocal pseudopotential [Phys. Rev. Lett. 48,…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
We introduce a finite-range pseudopotential built as an expansion in derivatives up to next-to-next-to-next-to-leading order (N$^3$LO) and we calculate the corresponding nonlocal energy density functional (EDF). The coupling constants of…
We study a class of nonlocal, energy-driven dynamical models that govern the motion of closed, embedded curves from both an energetic and dynamical perspective. Our energetic results provide a variety of ways to understand physically…