相关论文: LibSC: Library for Scaling Correction Methods in D…

A method is described intended for distributed calibration of a probe microscope scanner consisting in a search for a net of local calibration coefficients (LCCs) in the process of automatic measurement of a standard surface, whereby each…

HF-DFT, the practice of evaluating approximate density functionals on Hartree-Fock densities, has long been used in testing density functional approximations. Density-corrected DFT (DC-DFT) is a general theoretical framework for identifying…

We present a code modularization approach to design efficient and massively parallel cubic and linear-scaling solvers for electronic structure calculations using atomic orbitals. The modular implementation of the orbital minimization…

Linear-scaling implementations of density functional theory (DFT) reach their intended efficiency regime only when applied to systems having a physical size larger than the range of their Kohn-Sham density matrix (DM). This causes a problem…

Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…

Estimating reliable geometric model parameters from the data with severe outliers is a fundamental and important task in computer vision. This paper attempts to sample high-quality subsets and select model instances to estimate parameters…

Density Functional Theory (DFT) is the de facto workhorse for large-scale electronic structure calculations in chemistry and materials science. While plane-wave DFT implementations remain the most widely used, real-space DFT provides…

Self-Consistency (SC) is an effective decoding strategy that improves the reasoning performance of Large Language Models (LLMs) by generating multiple chain-of-thought reasoning paths and selecting the final answer via majority voting.…

Density matrix embedding theory (DMET) is a fully quantum-mechanical embedding method which shows great promise as a method of defeating the inherent exponential cost scaling of multiconfigurational wave function-based calculations by…

The Convolutional Sparse Coding (CSC) model has recently gained considerable traction in the signal and image processing communities. By providing a global, yet tractable, model that operates on the whole image, the CSC was shown to…

We report a universal density-based basis-set incompleteness correction that can be applied to any wave function method. The present correction, which appropriately vanishes in the complete basis set (CBS) limit, relies on short-range…

Smart contracts are self-executing programs that manage financial transactions on blockchain networks. Developers commonly rely on third-party code libraries to improve both efficiency and security. However, improper use of these libraries…

Quantum Error Correction (QEC) is an essential field of research towards the realization of large-scale quantum computers. On the theoretical side, a lot of effort is put into designing error-correcting codes that protect quantum data from…

In this work, we analyze efficient window shift schemes for windowed decoding of spatially coupled low-density parity-check (SC-LDPC) codes, which is known to yield close-tooptimal decoding results when compared to full belief propagation…

Diffusion models have become the dominant paradigm in text-to-image generation, and test-time scaling (TTS) improves sample quality by allocating additional computation at inference. Existing TTS methods, however, resample the entire image,…

A common task in Earth Sciences is to infer climate information at local and regional scales from global climate models. Dynamical downscaling requires running expensive numerical models at high resolution which can be prohibitive due to…

Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation time with systems size, crucial in…

The stochastic density functional theory (DFT) [Phys. Rev. Lett. 111, 106402 (2013)] is a valuable linear scaling approach to Kohn-Sham DFT that does not rely on the sparsity of the density matrix. Linear (and often sub-linear) scaling is…

Sparse subspace clustering (SSC) is one of the current state-of-the-art methods for partitioning data points into the union of subspaces, with strong theoretical guarantees. However, it is not practical for large data sets as it requires…

Quantum error correction (QEC) is essential for scalable quantum computing. However, it requires classical decoders that are fast and accurate enough to keep pace with quantum hardware. While quantum low-density parity-check codes have…