Related papers: Correlation-consistent Gaussian basis sets for sol…
Using an unbiased quantum Monte Carlo method, we obtain convincing evidence of the existence of a checkerboard supersolid at a {\it commensurate} filling factor 1/2 (commensurate supersolid) in the soft-core Bose-Hubbard model with…
The complexity of the standard hierarchy of quantum chemistry methods is not invariant to the choice of representation. This work explores how the scaling of common quantum chemistry methods can be reduced using real-space, momentum-space,…
We present three tiers of Bayesian consistency tests for the general case of $correlated$ datasets. Building on duplicates of the model parameters assigned to each dataset, these tests range from Bayesian evidence ratios as a global summary…
Reliable computational methodologies and basis sets for modeling x-ray spectra are essential for extracting and interpreting electronic and structural information from experimental x-ray spectra. In particular, the trade-off between…
We have developed and benchmarked a new extended basis set for explicitly correlated calculations, namely cc-pV5Z-F12. It is offered in two variants, cc-pV5Z-F12 and cc- pV5Z-F12(rev2), the latter of which has additional basis functions on…
Short polymer chains exhibit clear deviations from Gaussian end-to-end distance statistics, yet the molecular mechanism by which Gaussian behavior is recovered in long chains remains unestablished. Atomistic molecular dynamics simulations…
We introduce a mixed density fitting scheme that uses both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We use this scheme to enable efficient all-electron Gaussian…
We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies…
In this study, we present a general workflow that enables the automatic generation of auxiliary density basis sets for all elements of the periodic table (from H to Og) to facilitate the general applicability of relativistic Dirac-Kohn-Sham…
The impact of interparticle correlations on the behavior of Bose-Einstein Condensates (BECs) is discussed using two approaches. In the first approach, the wavefunction of a BEC is encoded in the $N$-particle sector of an extended "catalytic…
Methods for electronic structure based on Gaussian and molecular orbital discretizations offer a well established, compact representation that forms much of the foundation of correlated quantum chemistry calculations on both classical and…
Double-hybrid density functional theory (DHDFT) offers a pathway to accuracies approaching composite wavefunction approaches like G4 theory. However, the GLPT2 (G{\"o}rling 2nd order perturbation theory) term causes them to partially…
In this article, we fill a gap in the literature regarding quantitative functional central limit theorems (qfCLT) for Hawkes processes by providing an upper bound for the convergence of a nearly unstable Hawkes process toward a…
Linear scaling quantum chemical methods for Density Functional Theory are extended to the condensed phase at the $\Gamma$-point. For the two-electron Coulomb matrix, this is achieved with a tree-code algorithm for fast Coulomb summation [J.…
Gaussian processes are frequently deployed as part of larger machine learning and decision-making systems, for instance in geospatial modeling, Bayesian optimization, or in latent Gaussian models. Within a system, the Gaussian process model…
Gaussian random number generators attract a widespread interest due to their applications in several fields. Important requirements include easy implementation, tail accuracy, and, finally, a flat spectrum. In this work, we study the…
By adding a non-linear core correction to the well established Dual Space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew Burke Ernzerhof (PBE)…
Relativistic quintuple-zeta basis sets for the p elements are presented. The basis sets for the occupied spinors were optimized at the Dirac-Coulomb self-consistent field (SCF) level on the ground configurations. Valence and core…
Various explicitly correlated Gaussian (ECG) basis sets are considered for the solution of the molecular Schr\"odinger equation with particular attention to the simplest polyatomic system, H$_3^+$. Shortcomings and advantages are discussed…
Preparing thermal (Gibbs) states is a common task in physics and computer science. Recent algorithms mimic cooling via system-bath coupling, where the cost is determined by mixing time, akin to classical Metropolis-like algorithms. However,…