Related papers: Rationale for the Extrapolation Procedure in Selec…
We present a Stochastic Model Predictive Control (SMPC) framework for linear systems subject to Gaussian disturbances. In order to avoid feasibility issues, we employ a recent initialization strategy, optimizing over an interpolation of the…
We consider gradient descent and quasi-Newton algorithms to optimize the full configuration interaction (FCI) ground state wavefunction starting from an arbitrary reference state $|0 \rangle$. We show that the energies obtained along the…
The Atom-Calibrated Basis-set Extrapolation (ACBE) method is introduced as a robust approach for extrapolating MP2 correlation energies from small basis sets. Unlike conventional extrapolation techniques, ACBE incorporates system- and…
Chiral effective field theory can provide valuable insight into the chiral physics of hadrons when used in conjunction with non-perturbative schemes such as lattice QCD. In this discourse, the attention is focused on extrapolating the mass…
We have performed systematic large-scale all-electron correlated calculations on boron clusters B$_{n}$(n=2--5), to study their linear optical absorption spectra. Several possible isomers of each cluster were considered, and their…
In recent years, machine learning models have been increasingly applied to spectroscopic datasets for chemical and biomedical analysis. For their successful adoption, particularly in clinical and safety-critical settings, professionals and…
Estimating causal effects under interference is pertinent to many real-world settings. Recent work with low-order potential outcomes models uses a rollout design to obtain unbiased estimators that require no interference network…
We introduce an effective thermodynamics for multipartite entangled pure states and derive an upper bound on extractable energy with feedback control from a subsystem under a local Hamiltonian. The inequality that gives the upper bound…
Voltage fluctuations are common disturbances in power grids, therefore the effective and selective process of identification and localization of individual voltage fluctuations sources is necessary for the minimization of such disturbances.…
We introduce two families of stochastic interventions with discrete treatments that connect causal modeling to cost-sensitive decision making. The interventions arise from a cost-penalized information projection of the independent product…
We provide an overview of the successive steps that made possible to obtain increasingly accurate excitation energies with computational chemistry tools, eventually leading to chemically accurate vertical transition energies for small- and…
The integration of renewables into electrical grids calls for the development of tailored control schemes which in turn require reliable grid models. In many cases, the grid topology is known but the actual parameters are not exactly known.…
We present a fully variational generalization of the pseudo self-interaction correction (VPSIC) approach previously presented in two implementations based on plane-waves and atomic orbital basis set, known as PSIC and ASIC, respectively.…
This work introduces a statistical procedure to infer the interaction graph of neuronal networks modeled by Galves-L\"ocherbach dynamics. The methodology performs bivariate inference, identifying synaptic links from the spike trains of…
We conduct an empirical evaluation of extrapolation performance when conditioning on scalar control inputs like desired output length, desired edit from an input sentence, and desired sentiment across three text generation tasks.…
Finite-volume extrapolation is an important step for extracting physical observables from lattice calculations. However, it is a significant challenge for the system with long-range interactions. We employ symbolic regression to regress…
We present the formulation and implementation of the Integral-Screened Configuration-Interaction method (ISCI). The ISCI is a minimal-operational count integral-driven direct Configuration-Interaction (CI) method with a simple and rigorous…
We present analytic gradients and derivative couplings for the simplest possible multireference configuration interaction method, CIS-1D, an electronic structure ansatz that includes all single excitations and one lone double excitation on…
Single reference coupled-cluster (CC) methods for electronic excitation are based on a biorthogonal representation (bCC) of the (shifted) Hamiltonian in terms of excited CC states, also referred to as correlated excited (CE) states, and an…
It is demonstrated that power-laws which are modified by logarithmic corrections arise in supercorrelated systems. Their characteristic feature is the energy attributed to a state (or value of a general cost function) which depends…