Related papers: Numerically Exact Configuration Interaction at Qua…
The semistochastic heat-bath configuration interaction (SHCI) method is a selected configuration interaction plus perturbation theory method that has provided near-full configuration interaction (FCI) levels of accuracy for many systems…
We introduce an iterative importance truncation scheme which aims at reducing the dimension of the model space of configuration interaction approaches by an a priori selection of the physically most relevant basis states. Using an…
We present an efficient, accurate, and robust method for simulation of dense suspensions of deformable and rigid particles immersed in Stokesian fluid in two dimensions. We use a well-established boundary integral formulation for the…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
In predictive modeling for high-stake decision-making, predictors must be not only accurate but also reliable. Conformal prediction (CP) is a promising approach for obtaining the confidence of prediction results with fewer theoretical…
Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, "replica" ensemble of walkers, whose population evolves in…
Several aspects of the recently proposed DMC-CIPSI approach consisting in using selected Configuration Interaction (SCI) approaches such as CIPSI (Configuration Interaction using a Perturbative Selection done Iteratively) to build accurate…
We explore the use in quantum Monte Carlo (QMC) of trial wave functions consisting of a Jastrow factor multiplied by a truncated configuration-interaction (CI) expansion in Slater determinants obtained from a CI perturbatively selected…
We apply a stochastic resolution of identity approximation (sRI) to the CC2 method for excitation energy calculations. A set of stochastic orbitals are employed to decouple the crucial 4-index electron repulsion integrals and optimize the…
This article presents an identification methodology to capture general relationships, with application to piecewise nonlinear approximations of model predictive control for constrained (non)linear systems. The mathematical formulation…
Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (sCI) calculations (up to several millions of determinants)…
The Configuration Interaction (CI) method using a very large Laguerre orbital basis is applied to the calculation of the He ground state. The largest calculations included a minimum of 35 radial orbitals for each l ranging from 0 to 12…
Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing some deficiencies of computationally cheaper, frequently used…
This study proposes Interaction Tensor SHAP (IT-SHAP), a tensor algebraic formulation of the Shapley Taylor Interaction Index (STII) that makes its computational structure explicit. STII extends the Shapley value to higher order…
Nuclear structure and reaction theory are undergoing a major renaissance with advances in many-body methods, realistic interactions with greatly improved links to Quantum Chromodynamics, the advent of high performance computing, and…
We present an ab-initio dynamical configuration interaction (DCI) study of free- and Mg-porphyrin. DCI is a recently developed active space theory based on the L\"owdin downfolding technique. In the active space, static correlation is…
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…
A large-scale configuration-interaction (CI) calculation is reported for the hyperfine splitting of the 2^2S and 3^2S states of ^7Li and ^9Be^+. The CI calculation based on the Dirac-Coulomb-Breit Hamiltonian is supplemented with a separate…
Massive MIMO systems rely on accurate Channel State Information (CSI) feedback to enable high-gain beam-forming. However, the feedback overhead scales linearly with the number of antennas, presenting a major bottleneck. While recent deep…
Predicting the quantum dynamics of promising solid-state and molecular quantum technology candidates remains a formidable challenge. Yet, accessing these dynamics is key to understanding and controlling decoherence mechanisms -- a…