Related papers: Efficient time dependent Wannier functions for ult…
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.}…
A time dependent generalization of the Ginzburg -Landau Lagrangian is proposed. It contains two terms determining the time dependence and the four arbitrary scalar functions. Relevant equations, which coincide with equations following from…
When using Wannier functions to study the electronic structure of multi-parameter Hamiltonians $H^{(\boldsymbol k,\bf \lambda)}$ carrying a dependence on crystal momentum $\boldsymbol k$ and an additional periodic parameter $\bf\lambda$,…
We use the maximally-localized Wannier function method to study bonding properties in amorphous silicon. This study represents, to our knowledge, the first application of the Wannier-function analysis to a disordered system. Our results…
We present a general method of constructing maximally localized Wannier functions. It consists of three steps: (1) picking a localized trial wave function, (2) performing a full band projection, and (3) orthonormalizing with the Lowdin…
The Berry connection is a gauge-dependent quantity frequently used to describe the optical response of solids. Its evaluation requires a k-derivative with respect to the cell periodic-part of the Bloch-functions and is commonly calculated…
Ultrafast vectorially polarized pulses have found many applications in information and energy transfer owing mainly to the presence of strong longitudinal components and their space-polarization non-separability. Due to their broad…
We present an exact single-electron picture that describes the correlated electron dynamics in strong laser fields. Our approach is based on the factorization of the electronic wavefunction as a product of a marginal and a conditional…
We report a theoretical scheme that enables the calculation of maximally localized Wannier functions in the formalism of projector-augmented-waves (PAW) which also includes the ultrasoft-pseudopotential (USPP) approach. We give a…
Time-dependent quantum mechanics provides an intuitive picture of particle propagation in external fields. Semiclassical methods link the classical trajectories of particles with their quantum mechanical propagation. Many analytical results…
We report on the measurement of terahertz electric-field vector waveforms by using a system that contains no mechanical moving parts. It is known that two phase-locked femtosecond lasers with different repetition rates can be used to…
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…
Two systems for a charged particle are studied, the first one when it is under the effect of a constant electric field, and the second one when it is under the effect of a constant electromagnetic field. For both systems, it is possible to…
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…
Polaritonic crystals - periodic structures where the hybrid light-matter waves called polaritons can form Bloch states - promise a deeply subdiffractional nanolight manipulation and enhanced light-matter interaction. In particular,…
In the present Letter we use the Wannier function basis to construct lattice approximations of the nonlinear Schr\"{o}dinger equation with a periodic potential. We show that the nonlinear Schr\"{o}dinger equation with a periodic potential…
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…
We consider the flow of polarization current J(t)=dP/dt produced by a homogeneous electric field E(t) or by rapidly varying some other parameter in the Hamiltonian of a solid. For an initially insulating system and a collisionless time…
We show that an optimized projection functions method can automatically construct maximally localized Wannier functions even for bands with nontrivial topology. We demonstrate this method on a tight-binding model of a two-dimensional…
The concept of the Zak phase lies at the core of the modern theory of electric polarization. It is defined using the components of the Bloch wave functions in a certain basis, which is not captured by the standard expression for Berry…