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Machine learning potentials (MLPs) are becoming powerful tools for performing accurate atomistic simulations and crystal structure optimizations. An approach to developing MLPs employs a systematic set of polynomial invariants including…
This paper presents a comprehensive analysis of the double-differential $p_T$ distributions of charged particles in twelve distinct pseudorapidity regions of equal width in $pp$ collisions at center-of-mass energies of 0.9, 2.36, and 7 TeV.…
We report an improved implementation for evaluating the analytical gradients of the random phase approximation (RPA) electron-correlation energy based on atomic orbitals and the localized resolution of identity scheme. The more efficient…
Quantitative theoretical techniques for understanding the substructure of jets at the LHC enable new insights into the dynamics of QCD, and novel approaches to search for new physics. Recently, there has been a program to reformulate jet…
Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…
This paper studies tensor-based Robust Principal Component Analysis (RPCA) using atomic-norm regularization. Given the superposition of a sparse and a low-rank tensor, we present conditions under which it is possible to exactly recover the…
The dissociation energy, equilibrium distance, and spectroscopic constants for the $^1\Sigma_g^+$ ground state of the Yb$_2$ molecule are calculated. The relativistic effects are introduced through generalized relativistic effective core…
We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our…
Systematic expansion schemes in functional approaches require the inclusion of higher order vertices. These vertices are expanded in independent tensor bases with a rapidly increasing number of basis elements. Amongst the related tasks are…
We study the convergence of a linear atomic cluster expansion (ACE) potential with respect to its basis functions, in terms of the effective two-body interactions of elemental Carbon and Silicon systems. We build ACE potentials with…
After a brief summary of Double Special Relativity (DSR), we concentrate on a five dimensional procedure, which consistently introduce coordinates and momenta in the corresponding four-dimensional phase space, via a Hamiltonian approach.…
Building on our automated framework that uses ring diagrams for classifying CP basis invariants [Phys. Rev. D 108, 115030 (2023)], this paper broadens the application of the methodology with more extensive examples and a wider scope of…
We report the recent progress from our group in extracting observables of both inclusive and exclusive semileptonic heavy-meson decays directly from lattice QCD four-point correlators. On the inclusive side, we illustrate how to estimate…
The S66 benchmark for noncovalent interactions has been re-evaluated using explicitly correlated methods with basis sets near the one-particle basis set limit. It is found that post-MP2 "high-level corrections" are treated adequately well…
The stabilization of one-dimensional solitons by a nonlinear lattice against the critical collapse in the focusing quintic medium is a challenging issue. We demonstrate that this purpose can be achieved by combining a…
We review the progress in atomic structure theory with a focus on superheavy elements and the aim to predict their ground state configuration and element's placement in the periodic table. To understand the electronic structure and…
The CP decomposition for high dimensional non-orthogonal spiked tensors is an important problem with broad applications across many disciplines. However, previous works with theoretical guarantee typically assume restrictive incoherence…
In the present work, we investigate the computational efficiency afforded by higher-order finite-element discretization of the saddle-point formulation of orbital-free density functional theory. We first investigate the robustness of viable…
The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory (WFT). This approach allows one to accelerate the basis-set…
The perovskite oxides are known to be susceptible to structural distortions over a long wavelength when compared to their parent cubic structures. From an ab initio simulation perspective, this requires accurate calculations including many…