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We show that generalized spherical harmonics are well suited for representing the space and orientation molecular density in the resolution of the molecular density functional theory. We consider the common system made of a rigid solute of…
The natural orbital functional theory (NOFT) has emerged as an alternative formalism to both density functional (DF) and wavefunction methods. In NOFT, the electronic structure is described in terms of the natural orbitals (NOs) and their…
A method for measuring the spectrum of a density field by a discrete wavelet space-scale decomposition (SSD) has been studied. We show how the power spectrum can effectively be described by the father function coefficients (FFC) of the…
Studying the statistical properties of the large-scale structure in the Universe with weak gravitational lensing is a prime goal of several current and forthcoming galaxy surveys. The power that weak lensing has to constrain cosmological…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
We present a real-space formulation for coarse-graining Kohn-Sham Density Functional Theory that significantly speeds up the analysis of material defects without appreciable loss of accuracy. The approximation scheme consists of two steps.…
Accurate many-body treatments of condensed-phase systems are challenging because correlated solvers such as full configuration interaction (FCI) and the density matrix renormalization group (DMRG) scale exponentially with system size.…
We propose a novel scheme to bring reduced density matrix functional theory (RDMFT) into the realm of density functional theory (DFT) that preserves the accurate density functional description at equilibrium, while incorporating accurately…
Most computational studies in chemistry and materials science are based on the use of density functional theory. Although the exact density functional is unknown, several density functional approximations (DFAs) offer a good balance of…
Real-world exposure correction is fundamentally challenged by spatially non-uniform degradations, where diverse exposure errors frequently coexist within a single image. However, existing exposure correction methods are still largely…
We propose a convex variational approach to compute localized density matrices for both zero temperature and finite temperature cases, by adding an entry-wise $\ell_1$ regularization to the free energy of the quantum system. Based on the…
Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…
By using the quantum Ising chain as a test bed and treating the spin polarization along the external transverse field as the "generalized density", we examine the performance of different levels of density functional approximations parallel…
The systematic underestimation of band gaps is one of the most fundamental challenges in semilocal density functional theory (DFT). In addition to hindering the application of DFT to predicting electronic properties, the band gap problem is…
Upcoming galaxy surveys will allow us to probe the growth of the cosmic large-scale structure with improved sensitivity compared to current missions, and will also map larger areas of the sky. This means that in addition to the increased…
To avoid prohibitive overheads in performing fault-tolerant quantum computation, the decoding problem needs to be solved accurately and at speeds sufficient for fast feedback. Existing decoding systems fail to satisfy both of these…
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…
Cyclic liftings are proposed to lower the error floor of low-density parity-check (LDPC) codes. The liftings are designed to eliminate dominant trapping sets of the base code by removing the short cycles which form the trapping sets. We…
We calculate the electronic structure of several atoms and small molecules by direct minimization of the Self-Interaction Corrected Local Density Approximation (SIC-LDA) functional. To do this we first derive an expression for the gradient…
Reduced density-matrix functional theory (RDMFT) provides a variational route to electronic correlations beyond conventional density-functional approximations, but explicit evaluations of density-matrix functionals still scale exponentially…