Related papers: Localized orbital scaling correction for periodic …
An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical…
The Effective Field Theory of Large-Scale Structure (EFTofLSS) provides a novel formalism that is able to accurately predict the clustering of large-scale structure (LSS) in the mildly non-linear regime. Here we provide the first…
Density functional methods were developed, in which the Coulomb electron-electron interaction is split into a long- and a short-range part. In such methods, one term is calculated using traditional density functional approximations, like…
Deployment of Large Language Models (LLMs) has major computational costs, due to their rapidly expanding size. Compression of LLMs reduces the memory footprint, latency, and energy required for their inference. Post-training Quantization…
The main contribution of the paper is a new approach to subspace clustering that is significantly more computationally efficient and scalable than existing state-of-the-art methods. The central idea is to modify the regression technique in…
We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the algorithm previously reported by one of the authors [J. E.…
We consider the locality of encoding and decoding operations in distributed storage systems (DSS), and propose a new class of codes, called locally encodable and decodable codes (LEDC), that provides a higher degree of operational locality…
Locally repairable codes (LRCs) were originally introduced to enable efficient recovery from erasures in distributed storage systems by accessing only a small number of other symbols. While their structural properties-such as bounds and…
Functionals that explicitly depend on occupied, unoccupied, or fractionally-occupied orbitals are rigorously formalized using Clifford algebras, and a variational principle is established that facilitates orbital (and occupation)…
The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We…
The recently developed selected columns of the density matrix (SCDM) method [J. Chem. Theory Comput. 11, 1463, 2015] is a simple, robust, efficient and highly parallelizable method for constructing localized orbitals from a set of…
Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…
Orthogonal Time Frequency Space (OTFS) modulation exploits the sparsity of Delay-Doppler domain channels, making it highly effective in high-mobility scenarios. Its accurate channel estimation supports integrated sensing and communication…
We present a method capable of calculating elastic scanning tunneling microscopy (STM) currents from localized atomic orbital density functional theory (DFT). To overcome the poor accuracy of the localized orbital description of the wave…
We explore the intersection of studies in quantum error correction and quantum local operations and classical communication (LOCC). We consider one-way LOCC measurement protocols as quantum channels and investigate their error correction…
Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…
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…
Stochastic density functional theory (sDFT) is becoming a valuable tool for studying ground state properties of extended materials. The computational complexity of describing the Kohn-Sham orbitals is replaced by introducing a set of random…
We present the Super-Localized Orthogonal Decomposition (SLOD) method for the numerical homogenization of linear elasticity problems with multiscale microstructures modeled by a heterogeneous coefficient field without any periodicity or…
We discuss a method for determining the optimally-localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ``generalized Wannier functions'' we mean a set of localized orthonormal…