Related papers: Higher dimensional Wannier functions of multi-para…
In this paper, we prove the identity $\dim_{\textrm H}(F)=d\cdot \dim_{\textrm H}(\alpha^{-1}(F))$, where $\dim_{\textrm H}$ denotes Hausdorff dimension, $F\subseteq \mathbb{R}^d$, and $\alpha:[0,1]\to [0,1]^d$ is a function whose…
A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays an important role. The basis functions here are taken to be…
A new implementation is proposed for including van der Waals interactions in Density Functional Theory using the Maximally-Localized Wannier functions. With respect to the previous DFT/vdW-WF method, the present DFT/vdW-WF2 approach, which…
A quantum phase space with Wannier basis is constructed: (i) classical phase space is divided into Planck cells; (ii) a complete set of Wannier functions are constructed with the combination of Kohn's method and L\"owdin method such that…
We consider a real periodic Schr\"odinger operator and a physically relevant family of $m \geq 1$ Bloch bands, separated by a gap from the rest of the spectrum, and we investigate the localization properties of the corresponding composite…
Hamiltonian parameter estimation is crucial in condensed matter physics, but time and cost consuming in terms of resources used. With advances in observation techniques, high-resolution images with more detailed information are obtained,…
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…
A method for beyond-mean-field calculations based on an energy density functional is described. The main idea is to map the energy surface for the nuclear quadrupole deformation, obtained from an energy density functional at the mean-field…
We study dissipation and relaxation processes within the time-dependent Hartree-Fock approach using the Wigner distribution function. On the technical side we present a geometrically unrestricted framework which allows us to calculate the…
The Stoner-Wohlfarth (SW) model is a classical model for magnetic hysteresis of single-domain particles. For two-dimensional magnets at finite temperature, the SW model must be extended to include intrinsic strong spin fluctuations. We…
We consider the problem of reconstructing an $n$-dimensional $k$-sparse signal from a set of noiseless magnitude-only measurements. Formulating the problem as an unregularized empirical risk minimization task, we study the sample complexity…
We study a higher derivative (HD) field theory with an arbitrary order of derivative for a real scalar field. The degree of freedom for the HD field can be converted to multiple fields with canonical kinetic terms up to the overall sign.…
A global solution of the Schr\"odinger equation, obtained recently within the wave operator formalism for explicitly time-dependent Hamiltonians [J. Phys. A: Math. Theor. 48, 225205 (2015)], is generalized to take into account the case of…
Nonsymmorphic symmetries can enforce band connectivity that obstructs a single-band Wannier description. We show that a fractional translation $\mathcal{L}$ connecting distinct high-symmetry Wyckoff positions generically renders the Wannier…
We consider an electrostatically induced square lattice of quantum dots and study the role of electron-electron correlations in the resulting electronic features of the system. We utilize the Wannier functions methodology in order to…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
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…
We propose a general method of constructing Wannier functions in disordered systems directly out of energy eigenstates. This method consists of two successive operations: (i) a phase transformation setting the proper localization center;…
Numerical difficulties associated with computing matrix elements of operators between Hartree-Fock-Bogoliubov (HFB) wavefunctions have plagued the development of HFB-based many-body theories for decades. The problem arises from divisions by…
Fractional excitations hold immense promise for both fundamental physics and quantum technologies. However, constructing lattice models for their dynamics under gauge fields remains a formidable challenge due to inherent obstructions. Here,…