Related papers: Direct unconstrained variable-metric localization …
We present a study of the construction and spatial properties of localized Wannier orbitals in large supercells of insulating solids using plane waves as the underlying basis. The Pipek-Mezey (PM) functional in combination with intrinsic…
As a class of electron-rich materials, electrides demonstrate promising applications in many fields. However, the required high pressure restricts the practical applications to some extent. This study reveals that the unique feature of…
The use of electric low-thrust propulsion systems for orbit maneuvers is becoming a popular choice among satellite manufacturers due to their inherent merits over their chemical counterparts. Many designers choose to incorporate multiple of…
An approximation to the many-body London dispersion energy in molecular systems is expressed as a functional of the occupied orbitals only. The method is based on the local-RPA theory. The occupied orbitals are localized molecular orbitals…
We use scattering theoretic methods to prove strong dynamical and exponential localization for one dimensional, continuum, Anderson-type models with singular distributions; in particular the case of a Bernoulli distribution is covered. The…
We construct heteroclinic orbits for a strongly nonlocal integro-differential equation. Since the energy associated to the equation is infinite in such strongly nonlocal regime, the proof, based on variational methods, relies on a…
Direct collocation methods are powerful tools to solve trajectory optimization problems in robotics. While their resulting trajectories tend to be dynamically accurate, they may also present large kinematic errors in the case of constrained…
This paper describes a general formalism for obtaining localized solutions to a class of problems in mathematical physics, which can be recast as variational optimization problems. This class includes the important cases of Schr\"odinger's…
In a previous paper, I demonstrated the accuracy of simple, precessing, power ellipse (p-ellipse) approximations to orbits of low-to-moderate eccentricity in power-law potentials. Here I explore several extensions of these approximations to…
We propose a method for calculating Wannier functions of periodic solids directly from a modified variational principle for the energy, subject to the requirement that the Wannier functions are orthogonal to all their translations…
Rescattering electrons offer great potential as probes of molecular properties on ultrafast timescales. The most famous example is molecular tomography, in which high harmonic spectra of oriented molecules are mapped to ``tomographic…
The explicit construction of non-dispersive flat band modes and the tunability of has been reported for a hierarchical 3-simplex fractal geometry. A single band tight binding Hamiltonian defined for the deterministic self-similar…
The task of inducing, via continuous static state-feedback control, an asymptotically stable heteroclinic orbit in a nonlinear control system is considered in this paper. The main motivation comes from the problem of ensuring convergence to…
We investigate a singularly perturbed, non-convex variational problem arising in materials science with a combination of geometrical and numerical methods. Our starting point is a work by Stefan M\"uller, where it is proven that the…
We show that, for a fixed order $\gamma\geq 1$, each local minimizer of a rather general nonsmooth optimization problem in Euclidean spaces is either M-stationary in the classical sense (corresponding to stationarity of order $1$),…
We present a unified framework for the construction of localized exponential integrators that bypasses the traditional trade-off between the accuracy of global spectral methods and the efficiency of sparse finite differences. By evaluating…
In this work, we propose a high-order multiscale method for an elliptic model problem with rough and possibly highly oscillatory coefficients. Convergence rates of higher order are obtained using the regularity of the right-hand side only.…
We discuss a method for determining the optimally-localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ``generalized Wannier functions'' we mean a set of localized orthonormal…
Matrix elements between nonorthogonal Slater determinants represent an essential component of many emerging electronic structure methods. However, evaluating nonorthogonal matrix elements is conceptually and computationally harder then…
In this work we introduce and analyze a new multiscale method for strongly nonlinear monotone equations in the spirit of the Localized Orthogonal Decomposition. A problem-adapted multiscale space is constructed by solving linear local…