相关论文: A highly accurate procedure for computing globally…

Non-trivial Chern classes pose an obstruction to the existence of exponentially decaying Wannier functions which provide natural bases for spectral subspaces. For non-trivial Bloch bundles, we obtain decay rates of Wannier functions in…

While Bayesian neural networks (BNNs) have drawn increasing attention, their posterior inference remains challenging, due to the high-dimensional and over-parameterized nature. To address this issue, several highly flexible and scalable…

We present an implementaion of interface between the full-potential linearized augmented plane wave package Wien2k and the wannier90 code for the construction of maximally localized Wannier functions. The FORTRAN code and a documentation is…

We present a method to perform fully selfconsistent density-functional calculations, which scales linearly with the system size and which is well suited for very large systems. It uses strictly localized pseudoatomic orbitals as basis…

Wannier functions of the one dimensional Schroedinger equation with elliptic one gap potentials are explicitly constructed. Properties of these functions are analytically and numerically investigated. In particular we derive an expression…

We present an approach to parameterize DFT+$U$+$V$ from hybrid-functional calculations using Wannier-function projections. The method constructs a common localized Wannier basis for both semilocal DFT and hybrid-functional calculations,…

A high order wavelet integral collocation method (WICM) is developed for general nonlinear boundary value problems in physics. This method is established based on Coiflet approximation of multiple integrals of interval bounded functions…

Existing value function approximation methods have been successfully used in many applications, but they often lack useful a priori error bounds. We propose a new approximate bilinear programming formulation of value function approximation,…

Taking into account the global one-dimensionality conjecture recently proposed by the author, the Cauchy-like analytical wave functional of the Wheeler-DeWitt theory is derived. The crucial point of the integration strategy is canceling of…

Nonlocal modeling has drawn more and more attention and becomes steadily more powerful in scientific computing. In this paper, we demonstrate the superiority of a first-principle nonlocal model -- Wigner function -- in treating singular…

We introduce a computational method to optimize target physical properties in the full configuration space regarding atomic composition, chemical stoichiometry, and crystal structure. The approach combines the universal potential of the…

The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…

Simulation of materials is one of the most promising applications of quantum computers. On near-term hardware the crucial constraint on these simulations is circuit depth. Many quantum simulation algorithms rely on a layer of unitary…

We propose an efficient and almost optimal scheme for measuring molecular Hamiltonians in quantum chemistry on quantum computers, which requires $2N^2$ distinct measurements in the leading order with $N$ being the number of molecular…

Optimal tuning of functional parameters in density functional theory approximations, based on enforcing the ionization potential theorem, has emerged as the method of choice for the non-empirical prediction of the electronic structure of…

The Wigner function formalism has been applied to the analysis of elastic scattering processes. The new element of known formalism is the choice of the phase space on which the Wigner function is defined. This phase space is 4-dimensional…

We present an efficient approach to precisely simulate tight binding models with optical lattices, based on programmable digital-micromirror-device (DMD) techniques. Our approach consists of a subroutine of Wegner-flow enabled precise…

Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient and highly parallelizable method to construct a set of, optionally orthogonal, localized basis functions for the associated subspace. Our…

We introduce a Wannier-type formulation of periodic local vibrational mode theory that yields real-space-localized vibrational modes associated with individual internal coordinates in crystalline solids. These modes are constructed as…

Tight-binding models for ultracold atoms in optical lattices can be properly defined by using the concept of maximally localized Wannier functions for composite bands. The basic principles of this approach are reviewed here, along with…