Related papers: Insight on Gaussian basis set truncation errors in…
Ideally, binary-collision algorithms conserve kinetic momentum and energy. In practice, the finite size of collision cells and the finite difference in the particle locations affect the conservation properties. In the present work, we…
We analyze the impact of photon loss on the photon-number statistics of Gaussian states. Specifically, we propose and carefully evaluate several methods to mitigate deviations in the photon-number distributions of lossy (displaced) squeezed…
Since in periodic systems, a given element may be present in different spatial arrangements displaying vastly different physical and chemical properties, an elemental basis set that is independent of physical properties of materials may…
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…
Our goal is to carry out high-precision nuclear structure calculations in connection with Radioactive Ion Beam Facilities. The main challenge for the theory of drip line nuclei is that the outermost nucleons are weakly bound (implying a…
The finite distribution of the nuclear magnetic moment across the nucleus gives a contribution to the hyperfine structure known as the Bohr-Weisskopf (BW) effect. We have obtained an empirical value of -0.24(18)% for this effect in the…
For accurate ab initio description of Rydberg excited states the study suggests generating the appropriate diffuse basis functions by a cheap variational optimization of virtual orbitals of the corresponding ion core. By following this…
We propose a general approach to reducing basis set incompleteness error in electron correlation energy calculations. The correction is computed alongside the correlation energy in a single calculation by modifying the electron interaction…
We have recently discussed an algorithm to automatically generate auxiliary basis sets (ABSs) of the standard form for density fitting (DF) or resolution-of-the-identity (RI) calculations in a given atomic orbital basis set (OBS) of any…
We establish rigorous error bounds for prime counting using a truncated Gaussian (TG) kernel in the explicit formula framework. Our main theorem proves that the approximation error remains globally below 1/2 for all sufficiently large…
We use a simple system, the electron configuration in a Hydrogen-like atom, to demonstrate the importance of using a complete basis set to provide a proper quantum mechanical description. We first start with what might be considered a…
Large-scale shell-model calculations are carried out in the model space including neutron-hole orbitals $2p_{1/2}$, $1f_{5/2}$, $2p_{3/2}$, $0i_{13/2}$, $1f_{7/2}$ and $0h_{9/2}$ to study the structure and electromagnetic properties of…
The traditional Gaussian basis sets used in modern quantum chemistry lack an electron-nuclear cusp, and hence struggle to accurately describe core electron properties. A recently introduced novel type of basis set, mixed ramp-Gaussians,…
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…
The effective independent-particle (mean-field) approximation of the Hubbard Hamiltonian is described in a many-body basis to develop a formal comparison with the exact diagonalization of the full Hubbard model, using small atomic chain as…
Classical simulation of many-body quantum systems remains economical only when wavefunction amplitudes stay localized in the working basis. Fixed-basis sparse-state simulators scale memory as $\mathcal{O}(k)$ by keeping the largest…
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…
Methods based on the combination of the usual density functional theory (DFT) codes with the Hubbard models are widely used to investigate the properties of strongly correlated materials. Using first-principle calculations we study the…
The convergence of self-consistent field equations in mean-field nuclear-electronic orbital methods strongly depends on the choice of initial guesses for quantum nuclei. Although several such guesses have been proposed in the literature, a…
Bayesian procedures designed to quantify truncation errors in perturbative calculations of quantum chromodynamics observables are adapted to expansions in effective field theory (EFT). In the Bayesian approach, such truncation errors are…