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Semi-local approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not only the familiar stretched densities but also the less…
In this paper, a methodology for fine scale modeling of large scale structures is proposed, which combines the variational multiscale method, domain decomposition and model order reduction. The influence of the fine scale on the coarse…
Despite its widespread use, density functional theory (DFT) has several notable areas of failure; perhaps the most well-studied of these failures is self-interaction error (SIE). Density corrected DFT (DC-DFT) was proposed as a potential…
In this work it is shown that locally repairable codes (LRCs) can be list-decoded efficiently beyond the Johnson radius for a large range of parameters by utilizing the local error-correction capabilities. The corresponding decoding radius…
Spherical truncations of Coulomb interactions in standard models for water permit efficient molecular simulations and can give remarkably accurate results for the structure of the uniform liquid. However truncations are known to produce…
Parameter-efficient fine-tuning (PEFT) methods, such as LoRA, offer compact and effective alternatives to full model fine-tuning by introducing low-rank updates to pre-trained weights. However, most existing approaches rely on global low…
We present a new version of the Method of Local Corrections (MLC) \cite{mlc}, a multilevel, low communications, non-iterative, domain decomposition algorithm for the numerical solution of the free space Poisson's equation in 3D on…
Density functional calculations on atoms are often used for determining accurate initial guesses as well as generating various types of pseudopotential approximations and efficient atomic-orbital basis sets for polyatomic calculations. To…
For the kinetic energy of 1d model finite systems the leading corrections to local approximations as a functional of the potential are derived using semiclassical methods. The corrections are simple, non-local functionals of the potential.…
The surface code is one of the leading quantum error correction codes for realizing large-scale fault-tolerant quantum computing (FTQC). One major challenge in realizing surface-code-based FTQC is the extremely large number of qubits…
In this paper we investigate the role of local information in the decoding of the repetition and surface error correction codes for the protection of quantum states. Our key result is an improvement in resource efficiency when local…
This paper presents Orthogonal Subspace Clustering (OSC), an innovative method for high-dimensional data clustering. We first establish a theoretical theorem proving that high-dimensional data can be decomposed into orthogonal subspaces in…
Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented by using localized basis sets of reduced size, leaving no…
In a global numerical weather prediction (NWP) modeling framework we study the implementation of Gaussian uncertainty of individual particles into the assimilation step of a localized adaptive particle filter (LAPF). We obtain a local…
As the first component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for isolated…
Long Time Coherent Integration (LTCI) aims to accumulate target energy through long time integration, which is an effective method for the detection of a weak target. However, for a moving target, defocusing can occur due to range migration…
Recently proposed local self-interaction correction (LSIC) method [Zope, R. R. et al., J. Chem. Phys. 151, 214108 (2019)] is a one-electron self-interaction-correction (SIC) method that uses an iso-orbital indicator to apply the SIC at each…
Molecular density functional theory is a powerful technique for efficiently computing the spatially and orientationally dependent equilibrium density of a molecular solvent around an arbitrary solute. This density encodes the detailed…
Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…
Standard Adjacency Spectral Embedding (ASE) relies on a global low-rank assumption often incompatible with the sparse, transitive structure of real-world networks, causing local geometric features to be 'smeared'. To address this, we…