相关论文: Wannier functions using a discrete variable repres…

Several methods have been developed to improve the predictions of density functional theory (DFT) in the case of strongly correlated electron systems. Out of these approaches, DFT+$U$, which corresponds to a static treatment of the local…

Using muffin-tin orbital (MTO) based NMTO-downfolding procedure within the framework of local density approximation, we construct the Wannier orbitals for the $t_{2g}$ manifold of bands in V2O3 in the paramagnetic phase. The real space…

We present a first-principles calculation of the electronic properties of crystalline silicon and gallium arsenide in a uniform electric field. Polarized Wannier-like functions which are confined in a finite region are obtained by…

We present an approach for evaluating Wannier functions, offering an alternative perspective on their role in many-body systems. Unlike traditional methods, such as the maximally localized Wannier functions approach, which focuses on…

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…

Sliced-basis DMRG(sb-DMRG) is used to simulate a chain of hydrogen atoms and to construct low-energy effective Hubbard-like models. The downfolding procedure first involves a change of basis to a set of atom-centered Wannier functions…

We unify the discrete Fourier transform (DFT), discrete cosine transform (DCT), Walsh-Hadamard, Haar wavelet, Karhunen-Lo\`eve transform, and several others along with their continuous counterparts (Fourier transform, Fourier series,…

We investigate the dynamics of two bosons trapped in an infinite one-dimensional optical lattice potential within the framework of the Bose-Hubbard model and derive an exact expression for the wavefunction at finite time. As initial…

A new scheme for the computation of dispersive interactions from first principles is presented. This cost-effective approach relies on a Wannier function representation compatible with density function theory descriptions. This is an…

Fractional Chern insulators are new realizations of fractional quantum Hall states in lattice systems without orbital magnetic field. These states can be mapped onto conventional fractional quantum Hall states through the Wannier state…

Lattice models are abundant in theoretical and condensed-matter physics. Generally, lattice models contain time-independent hopping and interaction parameters that are derived from the Wannier functions of the noninteracting problem. Here,…

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…

Given the prevalence of superconducting platforms for uses in quantum computing and quantum sensing, the simulation of quantum superconducting circuits has become increasingly important for identifying system characteristics and modeling…

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…

A robust, user-friendly, and automated method to determine quantum conductance in disordered quasi-one-dimensional systems is presented. The scheme relies upon an initial density- functional theory calculation in a specific geometry after…

Cold atoms in optical lattices are described in {\it real space} by multi-orbital mean-field Ans\"atze. In this work we consider four typical systems: (i) spinless identical bosons, (ii) spinor identical bosons (iii), Bose-Bose mixtures,…

The exponential localization of Wannier functions in two or three dimensions is proven for all insulators that display time-reversal symmetry, settling a long-standing conjecture. Our proof relies on the equivalence between the existence of…

Wannier function expansions are well suited for the description of photonic- crystal-based defect structures, but constructing maximally localized Wannier functions by optimizing the phase degree of freedom of the Bloch modes is crucial for…

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…

We present an alternative formalism for calculating the maximally localized Wannier functions in crystalline solids, obtaining an expression which is extremely simple and general. In particular, our scheme is exactly invariant under…