相关论文: An unambiguous and robust formulation for Wannier …

A non-iterative method is presented to calculate the closest Wannier functions (CWFs) to a given set of localized guiding functions, such as atomic orbitals, hybrid atomic orbitals, and molecular orbitals, based on minimization of a…

We describe and implement a first-principles algorithm based on maximally-localized Wannier functions for calculating the shift-current response of piezoelectric crystals in the independent-particle approximation. The proposed algorithm…

The electronic structure of solids can routinely be calculated by standard methods like density functional theory. However, in complicated situations like interfaces, grain boundaries or contact geometries one needs to resort to more…

Accurate prediction of fundamental band gaps of crystalline solid state systems entirely within density functional theory is a long standing challenge. Here, we present a simple and inexpensive method that achieves this by means of…

Maximally localized Wannier functions (MLWFs) are conventionally constructed by iteratively minimizing a spread functional over a high-dimensional gauge landscape. In this work, we present a non-variational constructive algorithm that…

Maximally-localized Wannier functions (MLWFs) are widely employed as an essential tool for calculating the physical properties of materials due to their localized nature and computational efficiency. Projectability-disentangled Wannier…

This work describes a novel image analysis approach to characterize the uniformity of objects in agglomerates by using the propagation of normal wavefronts. The problem of width uniformity is discussed and its importance for the…

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…

This paper addresses the numerical implementation of the transparent boundary condition (TBC) and its various approximations for the free Schr\"odinger equation on a rectangular computational domain. In particular, we consider the exact TBC…

We investigate the Brownian diffusion of particles in one spatial dimension and in the presence of finite regions within which particles can either evaporate or be reset to a given location. For open boundary conditions, we highlight the…

We review the derivation of the effective Dirac equation for ultracold atoms in one-dimensional bichromatic optical lattices, following the proposal by Witthaut et al. Phys. Rev. A 84, 033601 (2011). We discuss how such a derivation - based…

Thanks to the nearsightedness principle, the low-energy electronic structure of solids can be represented by localized states such as the Wannier functions. Wannier functions are actively being applied to a wide range of phenomena in…

We consider the applicability of phase space Wannier functions" to electronic structure calculations. These generalized Wannier functions are analogous to localized plane waves and constitute a complete, orthonormal set which is…

We extend Probability Bracket Notation (PBN), inspired by the Dirac notation in quantum mechanics, to multivariable probability systems and static Bayesian networks (BNs). By defining probability distributions and conditional expectations…

We introduce a scheme for constructing partly occupied, maximally localized Wannier functions (WFs) for both molecular and periodic systems. Compared to the traditional occupied WFs the partly occupied WFs posses improved symmetry and…

In hierarchical triple systems, the inner binary is slowly perturbed by a distant companion, giving rise to large-scale oscillations in eccentricity and inclination, known as von-Zeipel-Lidov-Kozai (ZLK) oscillations. Stable systems with a…

Construction of maximally localized Wannier functions (MLWFs) has been implemented within the linear combination of pseudo-atomic orbital (LCPAO) method. Detailed analysis using MLWFs is applied to three closely related materials, single…

We propose a variational technique to optimize for generalized barycentric coordinates that offers additional control compared to existing models. Prior work represents barycentric coordinates using meshes or closed-form formulae, in…

We numerically analyze the distribution of scattering resonance widths in one- and quasi-one dimensional tight binding models, in the localized regime. We detect and discuss an algebraic decay of the distribution, similar, though not…

We describe a robust method for determining Pipek-Mezey (PM) Wannier functions (WF), recently introduced by J\'onsson et al. (J. Chem. Theor. Chem. 2017, 13, 460), which provide some formal advantages over the more common Boys (also known…