相关论文: Wannier function localisation using Bloch intrinsi…

We present an efficient scheme for representing many-body wavefunctions in quantum Monte Carlo (QMC) calculations. The scheme is based on B-splines (blip functions), which consist of localized cubic splines centred on the points of a…

Ab initio wavefunction based methods are applied to the study of electron correlation effects on the band structure of oxide systems. We choose MgO as a prototype closed-shell ionic oxide. Our analysis is based on a local Hamiltonian…

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…

Gapped periodic quantum systems exhibit an interesting Localization Dichotomy, which emerges when one looks at the localization of the optimally localized Wannier functions associated to the Bloch bands below the gap. As recently proved,…

The modern theory of orbital magnetization (OM) was developed by using Wannier function method, which has a formalism similar with the Berry phase. In this manuscript, we perform a numerical study on the fate of the OM under disorder, by…

We propose an algorithm to determine Maximally Localized Wannier Functions (MLWFs). This algorithm, based on recent theoretical developments, does not require any physical input such as initial guesses for the Wannier functions, unlike…

We present a comprehensive study of the velocity operator, $\hat{\boldsymbol{v}}=\frac{i}{\hbar} [\hat{H},\hat{\boldsymbol{r}}]$, when used in crystalline solids calculations. The velocity operator is key to the evaluation of a number of…

Ubiquitous Van der Waals interactions between atoms and molecules are important for many molecular and solid structures. These systems are often studied from first principles using the Density Functional Theory (DFT). However, the commonly…

It is well known that a particle in a periodic potential with an additional constant force performs Bloch oscillations. Modulating every second period of the potential, the original Bloch band splits into two subbands. The dynamics of…

We present a scheme that uses Ramsey interferometry to directly probe the Wigner function of a neutral atom confined in an optical trap. The proposed scheme relies on the well-established fact that the Wigner function at a given point…

A first-principles study of the adsorption of a single water molecule on a layer of graphitic carbon nitride employing an embedding approach is presented. The embedding approach involves an algorithm to obtain localized Wannier orbitals of…

Localized orbitals are important for modeling and interpreting complicated electronic structures of atoms and molecules in a chemically meaningful way. Here, we present the parameter-free procedure for transforming delocalized molecular…

The cost of simulating quantum many-body systems - on classical or quantum hardware - scales with the number of variational parameters, so progress at fixed computational budget hinges on more parameter-efficient ans\"atze. Configuration…

We present an ab initio inelastic quantum transport approach based on maximally localized Wannier functions. Electronic-structure properties are calculated with density-functional theory in a planewave basis, and electron-vibration coupling…

The existence and construction of exponentially localised Wannier functions for insulators is a well-studied problem. In comparison, the case of metallic systems has been much less explored, even though localised Wannier functions…

Atomic wave packets loaded into a phase-modulated vertical optical-lattice potential exhibit a coherent delocalization dynamics arising from intraband transitions among Wannier-Stark levels. Wannier-Stark intraband transitions are here…

We present a method to calculate the Landau levels and the corresponding edge states of two dimensional (2D) crystals using as a starting point their electronic structure as obtained from standard density functional theory (DFT). The DFT…

We develop a comprehensive theory for the effective dynamics of Bloch electrons based on symmetry. We begin with a scheme to systematically derive the irreducible representations (IRs) characterizing the Bloch functions. Starting from a…

Bloch oscillations of atoms in optical lattices are a powerful technique that can boost the sensitivity of atom interferometers to a wide range of signals by large momentum transfer. To leverage this method to its full potential, an…

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…