Related papers: Study of self-interaction-errors in barrier height…
Bound states in the continuum (BIC) are trapped eigenmodes with infinite $Q$ factors that are confined in the system. In this work, we propose a simple design for engineering a Friedrich-Wintgen BIC through the interference between a…
Standard models of reaction kinetics in condensed materials rely on the Boltzmann-Gibbs distribution for the population of reactants at the top of the free energy barrier separating them from the products. While energy dissipation and…
For ethylene carbonate on the (100) surface of lithium, we calculate the adsorption energy in two binding motifs as well as the barrier height for a ring-opening decomposition reaction. We validate a scheme for producing results in the…
Despite the great success Kohn-Sham density functional theory (KS-DFT) has achieved, the delocalization error remains a major challenge for commonly used density functional approximations (DFAs), resulting in systematic errors in ionization…
Eleven density functionals are compared with regard to their performance for the lattice constants of solids. We consider standard functionals, such as the local-density approximation and the Perdew-Burke-Ernzerhof (PBE)…
Background: Formation of a fully equilibrated compound nucleus is a critical step in the heavy-ion fusion reaction mechanism but can be hindered by orders of magnitude by quasifission, a process in which the dinuclear system breaks apart…
Stochastic interactions generically enhance self-diffusivity in living and biological systems, e.g. optimizing navigation strategies and controlling material properties of cellular tissues and bacterial aggregates. Despite this, the…
Density functional theory calculations of electronic transport based on local exchange and correlation functionals contain self-interaction errors. These originate from the interaction of an electron with the potential generated by itself…
Cloud-point curves of blends of poly(methyl methacrylate) (PMMA) with a series of oligodiols based on a bisphenol A nucleus and short branches of poly(ethylene oxide) or poly(propylene oxide) (BPA-EO or BPA-PO), and with PEO and PPO…
Superallowed $\beta$-decay studies provide some of the best constraints on the possibility of additional quark generations, as well as limits on exotic currents in the weak interaction. The three experimental quantities that are required…
We present analytical results and kinetic Monte Carlo simulations for the mobility and microscopic structure of solid-on-solid (SOS) interfaces driven far from equilibrium by an external force, such as an applied field or (electro)chemical…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…
Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B. D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods for atoms which reproduce, at fixed finite subspace dimension, the exact…
We present calculated, electronic and related properties of wurtzite cadmium sulfide (w-CdS). Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA) potential and the linear combination of…
We study the fundamental optimization principles of self-attention, the defining mechanism of transformers, by analyzing the implicit bias of gradient-based optimizers in training a self-attention layer with a linear decoder in binary…
Background: Several Time-Dependent Hartree-Fock-Bogoliubov (TDHFB) calculations predict that the super- fluidity enhances the fluctuations of the fusion barrier. This effect is not fully understood and not yet revealed experimentally.…
The Non-Standard Interactions (NSIs) are subdominant effects, often appearing in various extensions of SM, which may impact the neutrino oscillations through matter. It is important and interesting to explore the impact of NSIs in the…
For the hard-core lattice gas model defined on independent sets weighted by an activity $\lambda$, we study the critical activity $\lambda_c(\mathbb{Z}^2)$ for the uniqueness/non-uniqueness threshold on the 2-dimensional integer lattice…
This study focus on the correlation between entrance channel properties and incomplete fusion reaction. The dynamics of heavy-ion fusion reactions involved in the interaction of 12C and 16O with 169Tm and 75As targets were examined at…
It is well established that the entanglement entropy of a critical system generally scales logarithmically with system size. Yet, in this work, we report a new class of non-Hermitian critical transitions that exhibit dramatic divergent dips…