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Inter-site interactions between single atom catalysts (SACs) in the high loading regime are critical to tuning the catalytic performance. However, the understanding on such interactions and their distance dependent effects remains elusive,…
We present results of collisions of $^{90}$Zr+$^{90}$Zr and $^{96}$Zr+$^{96}$Zr obtained within time-dependent density functional theory (TDDFT) extended to superfluid systems, known as time-dependent superfluid local density approximation…
The lattice fluid model of the system with short range and long range Coulomb interactions is suggested. In the framework of the collective variables method, the screening of the Coulomb interactions in the bulk is considered. It is shown…
Density functional theory is routinely applied to predict crystal structures. The most common exchange-correlation functionals used to this end are the Perdew-Burke-Ernzerhof (PBE) approximation and its variant PBEsol. We investigate the…
On the surface of icy dust grains in the dense regions of the interstellar medium a rich chemistry can take place. Due to the low temperature, reactions that proceed via a barrier can only take place through tunneling. The reaction H +…
Decay of $^{210}$Po compound nucleus formed in light and heavy-ion induced fusion reactions has been analyzed simultaneously using a consistent prescription for fission barrier and nuclear level density incorporating shell correction and…
We study the atomic and electronic structures of ferroelectric perovskite oxides, BaTiO$_3$, LiNbO$_3$, and PbTiO$_3$ using ab initio extended Hubbard functionals in which the on-site and inter-site Hubbard interactions are determined…
Neutrino self-interactions (NSI) offer a potential pathway to address anomalies in standard cosmology and explain existing cosmological tensions. In this work, we present a novel framework to obtain the neutrino--neutrino collision term…
This talk summarizes results for all the scale independent renormalization constants for bilinear currents ($Z_A$, $Z_V$, and $Z_S/Z_P$), the improvement constants ($c_A$, $c_V$, and $c_T$), the quark mass dependence of $Z_O$, and the…
The presence of nonstandard neutrino interactions (NSI) has a large effect on the precision measurements at next generation neutrino oscillation experiments. Other type of experiments are needed to constrain the NSI parameter space. We…
The shell correction is proposed in the improved isospin dependent quantum molecular dynamics (ImIQMD) model, which plays an important role in heavy-ion fusion reactions near Coulomb barrier. By using the ImIQMD model, the static and…
Consider the problem of nonparametric estimation of an unknown $\beta$-H\"older smooth density $p_{XY}$ at a given point, where $X$ and $Y$ are both $d$ dimensional. An infinite sequence of i.i.d.\ samples $(X_i,Y_i)$ are generated…
Understanding the condensed-phase behavior of chiral molecules is important in biology, as well as in a range of technological applications, such as the manufacture of pharmaceuticals. Here, we use molecular dynamics simulations to study a…
We present a metric-space approach to quantify the performance of density-functional approximations for interacting many-body systems and to explore the validity of the Hohenberg-Kohn-type theorem on fermionic lattices. This theorem…
The onset of retardation effects in atom-wall interactions is studied. It is shown that the transition range from the 1/z^3 short-range (van der Waals) interaction to the 1/z^4 long-range (Casimir) retarded interaction critically depends on…
We present a systematic study that clarifies validity and limitation of current hybrid functionals in density functional theory for structural and electronic properties of various semiconductors and insulators. The three hybrid functionals,…
We study a reversible continuous-time Markov dynamics of a discrete $(2+1)$-dimensional interface. This can be alternatively viewed as a dynamics of lozenge tilings of the $L\times L$ torus, or as a conservative dynamics for a…
We revisit the Lieb-Liniger model for $n$ bosons in one dimension with attractive delta interaction in a half-space $\mathbb{R}^+$ with diagonal boundary conditions. This model is integrable for arbitrary value of $b \in \mathbb{R}$, the…
Perturbation bounds for singular spaces, in particular Wedin's $\sin \Theta$ theorem, are a fundamental tool in many fields including high-dimensional statistics, machine learning, and applied mathematics. In this paper, we establish…
In two-component self-interacting dark matter (SIDM) models with inter-species interactions, mass segregation arises naturally from collisional relaxation, enhancing central densities and gravothermal evolution. We demonstrate that models…