Related papers: Study of self-interaction-errors in barrier height…
A series of new physics scenarios predict the existence of the extra charged gauge boson $W'$, which can induce charged-current (CC) non-standard neutrino interactions (NSIs). The theoretical constraints on the simplified $W'$ model and…
The S66x8 noncovalent interactions benchmark has been re-evaluated at the "sterling silver" level, using explicitly correlated MP2-F12 near the complete basis set limit, CCSD(F12*)/aug-cc-pVTZ-F12, and a (T) correction from conventional…
Self interacting dark matter (SIDM) provides us with a consistent solution to certain astrophysical observations in conflict with collision-less cold DM paradigm. In this work we estimate the shear viscosity $(\eta)$ and bulk viscosity…
This work constitutes a comprehensive and improved account of electronic-structure and mechanical properties of silicon-nitride (Si3N4) polymorphs via van Leeuwen and Baerends (LB) exchange-corrected local density approximation (LDA) that…
Single component pseudo-potential lattice Boltzmann model has been widely applied in multiphase simulation due to its simplicity and stability. In many research, it has been claimed that this model can be stable for density ratios larger…
Background: The understanding of the impact of initial deformation and collision orientation on quasi-fission and fusion-fission reactions remains incomplete. Purpose: This article aims to explore how the orientation of deformed nuclei…
In this paper, we aim to investigate the implementation of contact angles in the pseudopotential lattice Boltzmann modeling of wetting at a large density ratio. The pseudopotential lattice Boltzmann model [X. Shan and H. Chen, Phys. Rev. E…
Density functional theory offers accurate structure prediction at acceptable computational cost, but commonly used approximations suffer from delocalization error; this results in inaccurate predictions of quantities such as energy band…
Self-interacting dark matter (SIDM) was introduced by Spergel & Steinhardt to address possible discrepancies between collisionless dark matter simulations and observations on scales of less than 1 Mpc. We examine the case in which dark…
The ground state of atoms from H to Ar was calculated using a self-interaction correction to local and gradient dependent density functionals. The correction can significantly improve the total energy and makes the orbital energies…
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 explore the impact of elastic, anisotropic, velocity-dependent dark matter (DM) self-interactions on the host halo and subhalos of Milky Way (MW)--mass systems. We consider a generic self-interacting dark matter (SIDM) model…
Constraints on the cosmic history of self-interacting Bose-Einstein condensed (SIBEC) dark matter (DM) are obtained using the cosmic microwave background (CMB), baryonic acoustic oscillations (BAO), growth factor measurements, and type Ia…
We present a semi-empirical (PM6-based) computational method for systematically estimating the effect of all possible single mutants, within a certain radius of the active site, on the barrier height of an enzymatic reaction. The intent of…
The Lifshitz-Zaremba-Kohn (LZK) theory is commonly considered as the correct large-distance limit for the van der Waals (vdW) interaction of adsorbates (atoms, molecules, or nanoparticles) with solid substrates. In the standard approximate…
We present the scheme that allows for efficient calculations of forces in the framework of pseudopotential self-interaction corrected (pSIC) formulation of the density functional theory. The scheme works with norm conserving and also with…
Intrinsic alignments (IA) of galaxies have been recognized as one of the most serious contaminants to weak lensing. These systematics need to be isolated and mitigated in order for ongoing and future lensing surveys to reach their full…
The restoration of the parity symmetry has been performed in the framework of the Highly Truncated Diagonalization Approach suited to treat correlations in an explicitly particle-number conserving microscopic approach. To do so we have…
In this short survey we compare aspects of two different approaches for scaling limits of interacting particle systems, the hydrodynamic limit and the high density limit. We present some examples, comments and open problems on each approach…
Many clinical endpoint measures, such as the number of standard drinks consumed per week or the number of days that patients stayed in the hospital, are count data with excessive zeros. However, the zero-inflated nature of such outcomes is…