Related papers: Dynamical pseudopotentials
The theory of interaction at one point is developed for the one-dimensional Schrodinger equation. In analog with the three-dimensional case, the resulting interaction is referred to as the Fermi pseudo-potential. The dominant feature of…
We find the singular transformation between the electron operator and the pseudoparticle operators for the Hubbard chain. We generalize the concept of quasiparticle to one-dimensional electronic systems which in 1D refers to…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
We outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key…
The endochronic theory, developed in the early 70s, allows the plastic behavior of materials to be represented by introducing the notion of intrinsic time. With different viewpoints, several authors discussed the relationship between this…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
Pseudocapacitors are energy-storage devices characterized by fast and reversible redox reactions that enable them to store large amounts of electrical energy at high rates. We simulate the response of pseudocapacitive electrodes under…
We introduce a notion of super-potential for positive closed currents of bidegree (p,p) on projective spaces. This gives a calculus on positive closed currents of arbitrary bidegree. We define in particular the intersection of such currents…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…
We develop a dynamical formulation of one-dimensional scattering theory where the reflection and transmission amplitudes for a general, possibly complex and energy-dependent, scattering potential are given as solutions of a set of dynamical…
An energy for first-order structured deformations in the context of periodic homogenization is obtained. This energy, defined in principle by relaxation of an initial energy of integral type featuring contributions of bulk and interfacial…
Positive semi-definite expressions for the time-domain macroscopic energy density in passive, spatially nondispersive, dipolar continua are derived from the underlying microscopic Maxwell equations satisfied by classical models of discrete…
Energy conservation in radiating processes requires, at the classical level, to take into account damping forces on the sources. These forces can be represented in terms of asymptotic data and lead to charges defined as integrals over the…
For one-dimensional random Schr\"odinger operators, the integrated density of states is known to be given in terms of the (averaged) rotation number of the Pr\"ufer phase dynamics. This paper develops a controlled perturbation theory for…
We propose a smooth pseudopotential for the contact interaction acting between ultracold atoms confined to two dimensions. The pseudopotential reproduces the scattering properties of the repulsive contact interaction up to 200 times more…
The description of dispersion forces within the framework of macroscopic quantum electrodynamics in linear, dispersing, and absorbing media combines the benefits of approaches based on normal-mode techniques of standard quantum…
A simple and effective approach to thermodynamics is suggested, which solves the major difficulties in the traditional presentation of the subject. The internal energy is introduced from the behavior of deformable bodies, whereas the…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
The derivation of linear response theory within polarizable embedding is carried out from a rigorous quantum-mechanical treatment of a composite system. Two different subsystem decompositions (symmetric and nonsymmetric) of the linear…