相关论文: Wannier-based calculation of the orbital magnetiza…

In this review article, we survey the relatively new theory of orbital magnetization in solids-often referred to as the "modern theory of orbital magnetization"-and its applications. Surprisingly, while the calculation of the orbital…

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…

A standard task in solid state physics and quantum chemistry is the computation of localized molecular orbitals known as Wannier functions. In this manuscript, we propose a new procedure for computing Wannier functions in one-dimensional…

The intrinsic anomalous Hall effect in ferromagnets depends on subtle spin-orbit-induced effects in the electronic structure, and recent ab-initio studies found that it was necessary to sample the Brillouin zone at millions of k-points to…

Working in the Wannier representation, we derive an expression for the orbital magnetization of a periodic insulator. The magnetization is shown to be comprised of two contributions, an obvious one associated with the internal circulation…

Magnetocrystalline anisotropy, a crucial factor in magnetic properties and applications like magnetoresistive random-access memory, often requires extensive $k$-point mesh in first-principles calculations. In this study, we develop a…

Ab-initio calculation of magnetocrystalline anisotropy energy (MCAE) often requires a strict convergence criterion and a dense k-point mesh to sample the Brillouin zone, making its convergence problematic and time-consuming. The force…

We describe a method to calculate the electronic properties of an insulator under an applied electric field. It is based on the minimization of an electric enthalpy functional with respect to the orbitals, which behave as Wannier functions…

We present an efficient first-principles approach for calculating Fermi surface averages and spectral properties of solids, and use it to compute the low-field Hall coefficient of several cubic metals and the magnetic circular dichroism of…

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…

We extend the Intrinsic Atomic Orbital (IAO) method for localisation of molecular orbitals to calculate well-localised generalised Wannier functions in crystals using the Pipek--Mezey locality metric. We furthermore present a one-shot…

We derive a multi-band formulation of the orbital magnetization in a normal periodic insulator (i.e., one in which the Chern invariant, or in 2d the Chern number, vanishes). Following the approach used recently to develop the single-band…

We present a real-space spectral method for computing the orbital magnetization of crystals. Starting from the commutator form of the orbital magnetization operator, we formulate an energy-resolved spectral function that is amenable to…

The position operator in a Bloch representation acquires a gauge correction in the momentum space on top of the canonical position, which is called the anomalous position. We show that the anomalous position is generally orbital-dependent…

We introduce a new type of Wannier functions (WFs) obtained by minimizing the conventional spread functional with a penalty term proportional to the variance of the spread distribution. This modified Wannierisation scheme is less prone to…

Orbital magnetic susceptibility involves rich physics such as interband effects despite of its conceptual simplicity. In order to appreciate the rich physics related to the orbital magnetic susceptibility, it is essential to derive a…

In the field of orbital dynamics and orbital transport, a particularly important quantity is the so-called orbital Hall conductivity (OHC), which is expressed in terms of operators of velocity and orbital angular momentum (OAM). To overcome…

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…

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…

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…