Related papers: Frozen density embedding with non-integer subsyste…
An algorithm to compute polynomial conserved densities of polynomial nonlinear lattices is presented. The algorithm is implemented in Mathematica and can be used as an automated integrability test. With the code diffdens.m, conserved…
In this work we further develop a nonlocal calculus theory (initially introduced in [5]) associated with singular fractional-type operators which exhibit kernels with finite support of interactions. The applicability of the framework to…
The LSDA+U approach to density functional theory is carefully reanalyzed. Its possible link to single-particle Green's function theory is occasionally discussed. A simple and elegant derivation of the important sum rules for the on-site…
In this paper, we consider a question of sum-keeping about a multiplicative subsemigroup and its generator subsets in a semiring, and develop some elementary (collapse) process of the sum-keeping retraction through subsets until one minimal…
Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applications of data-derived electron densities is to orbital-free…
A brief history of the impurity theories in semiconductors is provided. A bound exciton model is proposed for both donor- and acceptor- like impurities and point defects, which offers a unified understanding for "shallow" and "deep"…
We briefly review a recently developed semiclassical theory for quantum oscillations in the spatial (particle and kinetic energy) densities of finite fermion systems and present some examples of its results. We then discuss the inclusion of…
We extend the second Noether theorem to fractional variational problems which are invariant under infinitesimal transformations that depend upon $r$ arbitrary functions and their fractional derivatives in the sense of Caputo. Our main…
In a recent experiment [McGehee et al., Phys. Rev. Lett. 111, 145303 (2013)], the expansion of non-interacting ultracold fermions was studied in a random speckle potential, and the observed density profiles were interpreted based on 3D…
We present a finite element scheme for fractional diffusion problems with varying diffusivity and fractional order. We consider a symmetric integral form of these nonlocal equations defined on general geometries and in arbitrary bounded…
This article shows the interfacial relation in electrodynamics shall be corrected in discrete grid form which can be seen as certain numerical dispersion beyond the usual bulk type. Furthermore we construct a lossy conductor model to…
Scattering by an isolated defect embedded in a dielectric medium of two dimensional periodicity is of interest in many sub-fields of electrodynamics. Present approaches to compute this scattering rely either on the Born approximation and…
The practical description of disordered chemical reactions, where reactions involve multiple species at multiple sites, is presently challenge using correlated electronic structure methods. Here we describe the gradient theory of…
We study the existence and uniqueness of solutions of a nonlinear integro-differential problem which we reformulate introducing the notion of the decreasing rearrangement of the solution. A dimensional reduction of the problem is obtained…
We introduce Extended Density Matrix Embedding Theory (EDMET), a static quantum embedding theory explicitly self-consistent with respect to local two-body physics. This overcomes the biggest practical and conceptual limitation of more…
We present a formally exact van der Waals inclusive electronic structure theory, called FDE-vdW, based on the Frozen Density Embedding formulation of subsystem Density-Functional Theory. In subsystem DFT, the energy functional is composed…
In this comment, we reassess the underlying physics of the number sum rule for dihadron fragmentation functions. We will argue that, currently, there are no settled constraints on what constitutes a valid number density interpretation for…
The stationary problem of light interaction with a dense collection of two-level atoms embedded in a dielectric is treated semiclassically. The effect of dielectric absorption on the phenomenon of intrinsic optical bistability is discussed…
We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential…
We investigate theoretically how cold atoms, including Bose-Einstein condensates, are scattered from, or absorbed by nanotubes with a view to analysing recent experiments. In particular we consider the role of potential strength, quantum…