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

Wannier tight-binding models are effective models constructed from first-principles calculations. As such, they bridge a gap between the accuracy of first-principles calculations and the computational simplicity of effective models. In this…

We consider a periodic Schroedinger operator and the composite Wannier functions corresponding to a relevant family of its Bloch bands, separated by a gap from the rest of the spectrum. We study the associated localization functional…

Exact (Hartree Fock) exchange is needed to overcome some of the limitations of local and semilocal approximations of density functional theory (DFT). So far, however, computational cost has limited the use of exact exchange in plane wave…

In this note we demonstrate that locally optimal functional quantizers for probability distributions on a Banach space lying in the support of $P$ behave exactly like globally optimal functional quantizers in terms of…

We propose two schemes for interpolation of the one-particle Green's function (GF) calculated within coupled-cluster singles and doubles (CCSD) method for a periodic system. They use Wannier orbitals for circumventing huge cost for a large…

We have reformulated the quantum Monte Carlo (QMC) technique so that a large part of the calculation scales linearly with the number of atoms. The reformulation is related to a recent alternative proposal for achieving linear-scaling QMC,…

We describe a robust method for determining Pipek-Mezey (PM) Wannier functions (WF), recently introduced by J\'onsson et al. (J. Chem. Theor. Chem. 2017, 13, 460), which provide some formal advantages over the more common Boys (also known…

Exponentially-localized Wannier functions (ELWFs) are an orthonormal basis of the Fermi projection of a material consisting of functions which decay exponentially fast away from their maxima. When the material is insulating and crystalline,…

Previous studies have used numerical methods to optimize the hyperpolarizability of a one-dimensional quantum system. These studies were used to suggest properties of one-dimensional organic molecules, such as the degree of modulation of…

Classical optimization is a cornerstone of the success of variational quantum algorithms, which often require determining the derivatives of the cost function relative to variational parameters. The computation of the cost function and its…

We consider the problem of estimating a good maximizer of a black-box function given noisy examples. To solve such problems, we propose to fit a new type of function which we call a global optimization network (GON), defined as any…

Gradient flows are a powerful tool for optimizing functionals in general metric spaces, including the space of probabilities endowed with the Wasserstein metric. A typical approach to solving this optimization problem relies on its…

We present a novel method for efficiently computing optimal transport maps and Wasserstein barycenters in high-dimensional spaces. Our approach uses conditional normalizing flows to approximate the input distributions as invertible…

We propose a protocol to realize quantum simulation and computation in spin systems with long-range interactions. Our approach relies on the local addressing of single spins with external fields parametrized by Walsh functions. This enables…

We consider the problem of timely tracking of a Wiener process via an energy-conserving sensor by utilizing a single bit quantization strategy under periodic sampling. Contrary to conventional single bit quantizers which only utilize the…

We give an overview of the worldline numerics technique, and discuss the parallel CUDA implementation of a worldline numerics algorithm. In the worldline numerics technique, we wish to generate an ensemble of representative closed-loop…

We consider the problem of local tunneling into cuprate superconductors, combining model based calculations for the superconducting order parameter with wavefunction information obtained from first principles electronic structure. For some…

We present a comprehensive first-principles study of the ballistic transport properties of low dimensional nanostructures such as linear chains of atoms (Al, C) and carbon nanotubes in presence of defects. A novel approach is introduced…

Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…

A collection of algorithms is described for numerically computing with smooth functions defined on the unit sphere. Functions are approximated to essentially machine precision by using a structure-preserving iterative variant of Gaussian…