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We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the WF subspace defined by the physically most relevant…

We use available measurements to estimate the unknown parameters (variance, smoothness parameter, and covariance length) of a covariance function by maximizing the joint Gaussian log-likelihood function. To overcome cubic complexity in the…

Uniform random rotations are a useful primitive in applications such as fast Johnson-Lindenstrauss embeddings, kernel approximation, communication-efficient learning, and recent AI compression pipelines, but they are computationally…

Let L_U = -Delta+U be a Schr\"odinger operator on R^d, where U\in L^1_{loc}(R^d) is a non-negative potential and d\geq 3. The Hardy space H^1(L_U) is defined in terms of the maximal function for the semigroup K_{t,U} = exp(-t L_U), namely…

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…

With its monoelemental composition, various crystalline forms and an inherently strong spin-orbit coupling, bismuth has been regarded as an ideal prototype material to expand our understanding of topological electronic structures. In…

We present a quantum critical behavior of the renormalized single-particle Wannier function, calculated in the Gutzwiller correlated state near the insulator-metal transition (IMT) for cubic lattices. The wave function size and its maximum,…

We define Wannier functions for interacting systems, and show that the results on the localization of the Wannier functions for non-interacting systems carry over to the Wannier functions for interacting systems. In addition we demonstrate…

We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…

We introduce a new tiling algorithm for hyperbolic 3-manifolds. We use it to compute the maximal cusp area matrix; this completely characterizes the space of all embedded and disjoint cusp neighborhoods. As another application of our work,…

In numerical simulations, spontaneously broken symmetry is often detected by computing two-point correlation functions of the appropriate local order parameter. This approach, however, computes the square of the local order parameter, and…

Density matrix electronic structure theory is used in many quantum chemistry methods to "alleviate" the computational cost that arises from directly using wave functions. Although density matrix based methods are computationally more…

Maximally localized Wannier functions (MLWFs) based on Kohn-Sham band-structures provide a systematic way to construct realistic, materials specific tight-binding models for further theoretical analysis. Here, we construct MLWFs for the Mn…

Correlated materials are extremely sensitive to external stimuli, such as temperature or pressure. Describing the electronic properties of such systems often requires applying many-body techniques to effective low energy problems in the…

The problem of construction of the Wannier functions (WFs) in a restricted Hilbert space of eigenstates of the one-electron Hamiltonian $\hat{H}$ (forming the so-called low-energy part of the spectrum) can be formulated in several different…

We review recent work by the ALPHA and UKQCD Collaborations where masses and matrix elements were computed in lattice QCD using Schr\"odinger functional boundary conditions and where the strange quark mass was determined in the quenched…

We present the first principles results of point defect energetics in silicon calculated using the LDA+U method: a Hubbard type on-site interaction added to the local density approximation (LDA). The on-site Coulomb and exchange parameters…

The linear combination of atomic orbitals (LCAO) method uses a small basis set in exchange for expensive matrix element calculations. The most efficient approximation for the matrix element calculations is the two-center approximation (2CA)…

We present a computational scheme to study spin excitations in magnetic materials from first principles. The central quantity is the transverse spin susceptibility, from which the complete excitation spectrum, including single-particle…

Accurate prediction of fundamental band gaps of crystalline solid state systems entirely within density functional theory is a long standing challenge. Here, we present a simple and inexpensive method that achieves this by means of…