相关论文: Compressed Wannier modes found from an $L_1$ regul…
Taking advantage of the flexibility of the variational method with coordinate transformations, we derive a self-consistent set of equations of motion from a discretized Lagrangian to study kinetic plasmas using a Fourier decomposed…
Wannier functions that are maximally localized help in understanding many properties of crystalline materials. In the absence of topological obstructions, they are at least exponentially localized. In some cases such as flat-band…
The unsigned p-Willmore functional introduced in \cite{mondino2011} generalizes important geometric functionals which measure the area and Willmore energy of immersed surfaces. Presently, techniques from \cite{dziuk2008} are adapted to…
The construction of optimally localized Wannier functions (and Wannier functions in general) for a Chern insulator has been considered to be impossible owing to the fact that the second moment of such functions is generally infinite. In…
We present a robust algorithm that computes (maximally localized) Wannier functions (WFs) without the need of providing an initial guess. Instead, a suitable starting point is constructed automatically from so-called local orbitals which…
The construction of Wannier functions from Bloch orbitals offers a unitary freedom that can be exploited to yield Wannier functions with advantageous properties. Minimizing the spatial variance is a well-known choice; another, previously…
Based on ab initio software packages using nonorthogonal localized orbitals, we develop a general scheme of calculating response functions. We test the performance of this method by calculating nonlinear optical responses of materials, like…
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…
In this work, we use Wannier functions to analyze topological phase transitions in one dimensional photonic crystals. We first review the construction of exponentially localized Wannier functions in one dimension, and show how to…
Maximally localized Wannier functions are widely used in electronic structure theory for analyses of bonding, electric polarization, orbital magnetization, and for interpolation. The state of the art method for their construction is based…
A procedure to construct symmetry-adapted Wannier functions in the framework of the maximally-localized Wannier function approach[Marzari and Vanderbilt, Phys. Rev. B \textbf{56}, 12847 (1997); Souza, Marzari, and Vanderbilt, \textit{ibid.}…
Maximally-localized Wannier functions are quantum wavefunctions resembling atomic orbitals that are used to describe electrons in condensed matter. Since their introduction in 1997, these functions have become ubiquitous in ab initio…
The Hartree-Fock equations are modified to directly yield Wannier functions following a proposal of Shukla et al. [Chem. Phys. Lett. 262, 213-218 (1996)]. This approach circumvents the a posteriori application of the Wannier transformation…
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 present a method for obtaining well-localized Wannier-like functions (WFs) for energy bands that are attached to or mixed with other bands. The present scheme removes the limitation of the usual maximally-localized WFs method (N. Marzari…
We consider a modification of the OMM energy functional which contains an $\ell^1$ penalty term in order to find a sparse representation of the low-lying eigenspace of self-adjoint operators. We analyze the local minima of the modified…
The homogenization of periodic elastic composites is addressed through the reformulation of the local equations of the mechanical problem in a geometric functional setting. This relies on the definition of Hilbert spaces of kinematically…
We study a one dimensional Lagrangian problem including the variational reformulation, derived in a recent work of Ambrosio-Baradat-Brenier, of the discrete Monge-Amp\`ere gravitational model, which describes the motion of interacting…
In this paper we investigate a variational discretization for the class of mechanical systems in presence of symmetries described by the action of a Lie group which reduces the phase space to a (non-trivial) principal bundle. By introducing…
A new method for the localization of crystalline orbitals for entangled energy bands is proposed. It is an extension of the Wannier-Boys algorithm [C. M. Zicovich-Wilson, R. Dovesi, and V. R. Saunders, J. Chem. Phys. 115, 9708 (2001)] which…