Related papers: Analytical Nuclear Gradients for State-Averaged Co…
Accurately modeling photochemical reactions is difficult due to the presence of conical intersections and locally avoided crossings as well as the inherently multiconfigurational character of excited states. As such, one needs a multi-state…
Stochastic Optimization is a cornerstone of operations research, providing a framework to solve optimization problems under uncertainty. Despite the development of numerous algorithms to tackle these problems, several persistent challenges…
By combining Hartree-Fock with a neural-network-supported quantum-cluster solver proposed recently in the context of solid-state lattice models, we formulate a scheme for selective neural-network configuration interaction (NNCI)…
Coherent elastic neutrino-nucleus scattering (CE$\nu$NS) has the largest predicted cross-section of all low-energy neutrino couplings. However, as a neutral-current interaction, the only experimental signature of CE$\nu$NS is a low-energy…
Standard spin-density functionals for the exchange-correlation energy of a many-electron ground state make serious self-interaction errors which can be corrected by the Perdew-Zunger self-interaction correction (SIC). We propose a…
During therapeutic treatments using ions such as carbon, nuclear interactions between the incident ions and nuclei present in organic tissues may occur, leading to the attenuation of the incident beam intensity and to the production of…
In this work we demonstrate how to compute the one- and two-body reduced density matrices within the spin-adapted full configuration interaction quantum Monte Carlo (FCIQMC) method, which is based on the graphical unitary group approach…
Chiral-induced spin selectivity (CISS) has been shown to enhance magnetic sensitivity in radical pair mechanism (RPM) models under specific Hamiltonian conditions, yet whether these enhancements persist across a broader parameter space…
Physics-informed neural networks (PINNs) are increasingly used in mathematical epidemiology to bridge the gap between noisy clinical data and compartmental models, such as the susceptible-exposed-infected-removed (SEIR) model. However,…
Selected configuration interaction (SCI) methods, when complemented with a second-order perturbative correction, provide near full configuration interaction (FCI) quality energies with only a small fraction of the Slater determinants of the…
We have performed a FCI-quality benchmark calculation for the tetramethyleneethane molecule in cc-pVTZ basis set employing a subset of CASPT2(6,6) natural orbitals for the FCIQMC calculation. The results are in an excellent agreement with…
Different federated optimization algorithms typically employ distinct client-selection strategies: some methods communicate only with a randomly sampled subset of clients at each round, while others need to periodically communicate with all…
We measured the cross section of coherent elastic neutrino-nucleus scattering (\cevns{}) using a CsI[Na] scintillating crystal in a high flux of neutrinos produced at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory. New…
We compute highly accurate first principle based \textit{ab initio} adiabatic potential energy surfaces (PESs) using State-Averaged Multi-Configurational Self-Consistent Field (SA-MCSCF) followed by internally contracted Multi-Reference…
The perturbatively selected configuration interaction scheme (CIPSI) is particularly effective in constructing determinantal expansions for quantum Monte Carlo (QMC) simulations with Jastrow-Slater wave functions: fast and smooth…
Neutral uranium (U I) is a very difficult atom for theoretical calculations due to a large number of valence electrons, six, strong valence-valence and valence-core correlations, high density of states, and relativistic effects.…
Concentrated solid--solution alloys (CSAs) in single--phase form have recently garnered considerable attention owing to their potential for exceptional irradiation resistance. This computational study delves into the intricate interplay of…
Background: Fission barriers of actinide nuclei have been mostly and for long been microscopi- cally calculated for even-even fissioning systems. Calculations in the case of odd nuclei have been performed merely within a so-called…
The equation of state (EoS) of strongly interacting matter at finite temperature and chemical potentials (baryon, charge, and strangeness) is a crucial input for hydrodynamic simulations of relativistic heavy-ion collisions. We construct a…
In this paper, we study the performance of a large family of SGD variants in the smooth nonconvex regime. To this end, we propose a generic and flexible assumption capable of accurate modeling of the second moment of the stochastic…