Related papers: Insight on Gaussian basis set truncation errors in…
We present a mean-field approach for accurately describing strong correlations via electron number fluctuations and pairings constrained to an active space. Electron number conservation is broken and correct only on average but both spin…
Gamow shell model (GSM) is usually performed within the Woods-Saxon (WS) basis in which the WS parameters need to be determined by fitting experimental single-particle energies including their resonance widths. In the multi-shell case, such…
The results of a search for new heavy $W^\prime$ bosons decaying to an electron or muon and a neutrino using proton-proton collision data at a centre-of-mass energy of $\sqrt{s} = 13$ TeV are presented. The dataset was collected in 2015 and…
We investigate the electronic stress tensor of the hydrogen molecular ion for the ground state using the exact wave function and wave functions approximated by gaussian function basis set expansion. The spatial distribution of the largest…
Using the density functional theory (DFT) with the generalized gradient approximation (GGA), the structural and electronic properties of wurtzite AlN, GaN, InN, and their related alloys, Al$_x$Ga$_{1-x}$N and In$_x$Ga$_{1-x}$N, were…
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…
Searches for variations of fundamental constants require a comprehensive understanding of measurement errors. This paper examines a source of error that is usually overlooked: the impact of continuum placement error. We investigate the…
We study primordial magnetic field effects on the matter perturbations in the Universe. We assume magnetic field generation prior to the big bang nucleosynthesis (BBN), i.e. during the radiation dominated epoch of the Universe expansion,…
The bimaximal (BM) neutrino mixing matrix was formulated in order to accommodate the data of the experimental results which indicate that both solar and atmospheric neutrino oscillation in vacuum are near maximal. But, after the T2K and…
A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…
In recent years, "composite" density-functional-theory-based methods comprising specially optimized combinations of functionals, basis sets, and empirical corrections have become widely used owing to their robustness and computational…
The nuclear Schiff interaction (NSI) arises from a nuclear force that simultaneously violates spatial parity (P) and time reversal (T) symmetries, where T symmetry is equivalent to CP symmetry under CPT invariance. Detecting the NSI…
Predictions of nuclear models guide the design of nuclear facilities to ensure their safe and efficient operation. Because nuclear models often do not perfectly reproduce available experimental data, decisions based on their predictions may…
Given the widespread use of density functional theory (DFT), there is an increasing need for the ability to model large systems (beyond 1,000 atoms). We present a brief overview of the large-scale DFT code Conquest, which is capable of…
We use effective field theory to compute the influence of nuclear structure on precision calculations of atomic energy levels. As usual, the EFT's effective couplings correspond to the various nuclear properties (such as the charge radius,…
We propose large-core correlation-consistent pseudopotential basis sets for the heavy p-block elements Ga-Kr and In-Xe. The basis sets are of cc-pVTZ and cc-pVQZ quality, and have been optimized for use with the large-core…
We present optimized tight-binding models with atomic orbitals to improve \textit{ab initio} tight-binding models constructed by truncating full density functional theory (DFT) Hamiltonian based on localized orbitals. Retaining qualitative…
Big Bang Nucleosynthesis (BBN) is very sensitive to the cosmological expansion rate. If the gravitational constant $G$ took a different value during the nucleosynthesis epoch than today, the primordial abundances of light elements would be…
We show how to optimally reduce the local Hilbert basis of lattice quantum many-body (QMB) Hamiltonians. The basis truncation exploits the most relevant eigenvalues of the estimated single-site reduced density matrix (RDM). It is accurate…
The low-temperature properties of certain quantum magnets can be described in terms of a Bose-Einstein condensation (BEC) of magnetic quasiparticles (triplons). Some mean-field approaches (MFA) to describe these systems, based on the…