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

We have developed an efficient approach for treating low-dimensional few-body processes in confined geometry of atomic and hybrid atom-ion traps. It based on the split-operator method in 2D discrete-variable representation (DVR) suggested…

We propose a systematic procedure for constructing effective lattice fermion models for narrow-band compounds on the basis of first-principles electronic structure calculations. The method is illustrated for the series of transition-metal…

The atom-cavity system is a versatile platform for emulating light-matter systems and realizing dissipation-induced phases, such as limit cycles (LCs) and time crystals. Here, we study the dynamics of a Bose-Einstein condensate (BEC) inside…

In this work, we investigate conditions which ensure the existence of an exponentially localized Wannier basis for a given periodic hamiltonian. We extend previous results in [Pan07] to include periodic zero flux magnetic fields which is…

We describe and implement a first-principles algorithm based on maximally-localized Wannier functions for calculating the shift-current response of piezoelectric crystals in the independent-particle approximation. The proposed algorithm…

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…

We present a fault-tolerant quantum algorithm for implementing the Discrete Variable Representation (DVR) transformation, a technique widely used in simulations of quantum-mechanical Hamiltonians. DVR provides a diagonal representation of…

A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…

We present a code-independent compact representation of one-electron wavefunctions and other volumetric data (electron density, electrostatic potential, etc.) produced by electronic-structure calculations. The compactness of the…

We introduce an automated workflow for generating non-empirical Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functionals. WOT-SRSH functionals have been shown to yield highly accurate fundamental band gaps,…

We consider a natural basis of the Iwahori fixed vectors in the Whittaker model of an unramified principal series representation of a split semisimple p- adic group, indexed by the Weyl group. We show that the elements of this basis may be…

We present a spin-dependent extension of the non-orthogonal generalized Wannier function (NGWF) formalism within the framework of linear-scaling density functional theory (LS-DFT) as implemented in the ONETEP code. In traditional LS-DFT…

The dimerized one-dimensional Hubbard model is studied in the framework of lattice density-functional theory (LDFT). The single-particle density matrix gamma_{ij} with respect to the lattice sites is considered as basic variable. The…

We present an automatized approach towards maximally localized Wannier functions (MLWFs) applicable to both occupied and unoccupied states. We overcome limitations of the standard optimized projection function (OPF) method and its…

Motivated by the observation of polarization superlattices in twisted multilayers of hexagonal boron nitride ($h$-BN), we address the possibility of using these heterostructures for tailoring the properties of multilayer graphene by means…

We propose a realization of an extended Bose-Hubbard model, which takes into account next-nearest-neighbor tunneling, by one-dimensional double-well optical superlattice with a resonance between s and p orbitals in the neighboring sites.…

We propose a method for calculating Wannier functions of periodic solids directly from a modified variational principle for the energy, subject to the requirement that the Wannier functions are orthogonal to all their translations…

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…

Cold atoms in optical lattices allow for accurate studies of many body dynamics. Rapid time-dependent modifications of optical lattice potentials may result in significant excitations in atomic systems. The dynamics in such a case is…

We demonstrate the reconstruction of the Wigner function from marginal distributions of the motion of a single trapped particle using homodyne detection. We show that it is possible to generate quantum states of levitated optomechanical…