Related papers: Study of self-interaction-errors in barrier height…
A general and local reactive boundary condition (RBC) for studying first-order equilibrium reactions using the lattice Boltzmann method (LBM) is presented. Its main characteristics are accurate reproduction of wall diffusion, invariance to…
The Strongly Constrained and Appropriately Normed (SCAN) functional is a non-empirical meta-generalized-gradient approximation (meta-GGA) functional that satisfies all the known constraints that a meta-GGA functional can, but it also…
The S66 benchmark for noncovalent interactions has been re-evaluated using explicitly correlated methods with basis sets near the one-particle basis set limit. It is found that post-MP2 "high-level corrections" are treated adequately well…
We describe how surface interactions can affect the growth of ice crystal facets in contact with a substrate by lowering the normal nucleation barrier on the ice surface. We also describe how the resulting enhanced growth rates can produce…
The nucleus-nucleus potential is calculated in the frame work of the double folding model (DFM) to obtain the Coulomb barrier parameters (barrier position and height), starting from M3Y-Reid nucleon-nucleon interaction and realistic nuclear…
Searching for reaction pathways describing rare events in large systems presents a long-standing challenge in chemistry and physics. Incorrectly computed reaction pathways result in the degeneracy of microscopic configurations and inability…
The recently developed localized orbital scaling correction (LOSC) method shows the ability to systematically and size-consistently reduce the delocalization error existing in conventional density functional approximations (DFAs). Applying…
The self-screening error in electronic structure theory is the part of the self-interaction error that would remain within the $GW$ approximation if the exact dynamically screened Coulomb interaction, $W$, were used, causing each electron…
In an influential recent paper, Harvey et al (2015) derive an upper limit to the self-interaction cross section of dark matter ($\sigma_{\rm DM} < 0.47$ cm$^2$/g at 95\% confidence) by averaging the dark matter-galaxy offsets in a sample of…
By using the updated improved Quantum Molecular Dynamics model in which a surface-symmetry potential term has been introduced for the first time, the excitation functions for fusion reactions of $^{40,48}$Ca+$^{90,96}$Zr at energies around…
Non-gravitational interactions between dark matter particles with strong scattering, but relatively small annihilation and dissipation, has been proposed to match various observables on cluster and group scales. In this paper, we present…
In many-body nonlinear systems with sufficient anharmonicity, a special kind of lattice vibrations, namely, Localized Anharmonic Vibrations (LAV) can be excited either thermally or by external triggering, in which the amplitude of atomic…
A random interaction matrix model is used to study the statistics of conductance peak heights in Coulomb blockade quantum dots. When the single-particle dynamics conserves time-reversal symmetry, the peak height statistics is insensitive to…
Statistical model analysis has been carried out for $p$ and $\alpha$ induced fission reactions using a consistent description for fission barrier and level density in A $\sim$ 200 mass region. A continuous damping of shell correction with…
We study the inverse problem of tuning interaction parameters between charged colloidal particles interacting with a hard-core repulsive Yukawa potential, so that they assemble into specified crystal structures. Here, we target the…
The projector-augmented wave (PAW) method is one of the approaches that are widely used to approximately treat core electrons and thus to speed-up plane-wave basis set electronic structure calculations. However, PAW involves approximations…
Atomically thin transition metal dichalcogenides (TMDCs) such as MoS$_2$ and WSe$_2$ are emerging as a new platform for exploring many-body effects. Coulomb interactions are markedly enhanced in these materials because of the reduced…
This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke and Johnson's [J. Chem. Phys. 127, 154108 (2007)] method for…
Self-Interacting Dark Matter (SIDM) represents a compelling alternative to collisionless dark matter, with diverse phenomenological signals from dwarf galaxy to galaxy cluster scales. We present new constraints on the SIDM cross section…
Chemical reaction prediction remains a fundamental challenge in organic chemistry, where existing machine learning models face two critical limitations: sensitivity to input permutations (molecule/atom orderings) and inadequate modeling of…