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We discuss the analytic and diagrammatic structure of ionization potential (IP) and electron affinity (EA) equation-of-motion coupled-cluster (EOM-CC) theory, in order to put it on equal footing with the prevalent $GW$ approximation. The…
We present a relativistic correction scheme to improve the accuracy of 1s core-level binding energies calculated from Green's function theory in the $GW$ approximation, which does not add computational overhead. An element-specific…
The Optimized Gradient Method (OGM), its strongly convex extension, the Information Theoretical Exact Method (ITEM), as well as the related Triple Momentum Method (TMM) have superior convergence guarantees when compared to the Fast Gradient…
Tensors, which provide a powerful and flexible model for representing multi-attribute data and multi-way interactions, play an indispensable role in modern data science across various fields in science and engineering. A fundamental task is…
Background: Accurate week-ahead forecasts of continuous glucose monitoring (CGM) derived metrics could enable proactive diabetes management, but relative performance of modern tabular learning approaches is incompletely defined. Methods: We…
We apply Gaussian processes (GP) in order to impose constraints on teleparallel gravity and its $f(T)$ extensions. We use available $H(z)$ observations from (i) cosmic chronometers data (CC); (ii) Supernova Type Ia (SN) data from the…
The {\Lambda}CDM model has long served as a robust and predictive framework for cosmology, successfully explaining a wide range of observations, including the accelerated expansion of the Universe. However, discrepancies in cosmological…
We present derivation and implementation of the Multi-Configurational Strong-Field Approximation with Gaussian nuclear Wave Packets (MC-SFA-GWP) -- a version of the molecular strong-field approximation which treats all electronic and…
We consider the Minimal Supersymmetric extension of the Standard Model in the regime where the supersymmetric breaking scale is extermely large. In this MSSM, not only the Higgs masses will be affected by large radiative corrections, the…
We propose a method (TT-GP) for approximate inference in Gaussian Process (GP) models. We build on previous scalable GP research including stochastic variational inference based on inducing inputs, kernel interpolation, and structure…
Graph condensation (GC) is an emerging technique designed to learn a significantly smaller graph that retains the essential information of the original graph. This condensed graph has shown promise in accelerating graph neural networks…
We propose a new algorithm for sparse estimation of eigenvectors in generalized eigenvalue problems (GEP). The GEP arises in a number of modern data-analytic situations and statistical methods, including principal component analysis (PCA),…
The principle of maximum conformality (PMC) provides a convenient way for setting the optimal renormalization scales for high-energy processes, which can eliminate the conventional renormalization scale error via an order-by-order manner.…
We study adaptive aggregation for heterogeneous local SGD in convex finite-sum optimization, allowing heterogeneous local horizons, minibatch sizes, gradient noise, and participation. We introduce HEW-Local SGD, a corrected local-SGD method…
The strongly constrained and appropriately normed (SCAN) semilocal density functional [J. Sun, A. Ruzsinszky, J. P. Perdew \textit{Phys. Rev. Lett.} {\bf 115}, 036402 (2015)] obeys all 17 known exact constraints for…
Finding fast yet accurate numerical solutions to the Helmholtz equation remains a challenging task. The pollution error (i.e. the discrepancy between the numerical and analytical wave number k) requires the mesh resolution to be kept fine…
Dual-energy computed tomography (DECT) is a promising technology that has shown a number of clinical advantages over conventional X-ray CT, such as improved material identification, artifact suppression, etc. For proton therapy treatment…
Using seven semiconductors/insulators with band gaps covering the range from 1 eV to 10 eV we systematically explore the performance of two different variants of self-consistency associated with famous Hedin's system of equations: the full…
We consider pulsed-pump spontaneous parametric downconversion (SPDC) as well as pulsed single- and dual-pump spontaneous four-wave mixing processes in waveguides within a unified Hamiltonian theoretical framework. Working with linear…
Repeated computations on the same molecular system, but with different geometries, are often performed in quantum chemistry, for instance, in ab-initio molecular dynamics simulations or geometry optimizations. While many efficient…