Related papers: Study of self-interaction-errors in barrier height…
We assess the dielectrically consistent reference interaction site model (DRISM) as an implicit electrolyte framework for modeling the electrochemical double layer, and compare it with the Poisson-Boltzmann model and explicit molecular…
A comparative study between the L\"uscher's finite volume method and the time-dependent HAL QCD method is given for the $\Xi\Xi$($^1\mathrm{S}_0$) interaction as an illustrative example. By employing the smeared source and the wall source…
Systematic calculations of the Coulomb barrier parameters for collisions of spherical nuclei are performed within the framework of the double folding approach. The value of the parameter $B_Z=Z_PZ_T/(A^{1/3}_P+(A^{1/3}_P)$ (which estimates…
We present the first principles results of point defect energetics in silicon calculated using the LDA+U method: a Hubbard type on-site interaction added to the local density approximation (LDA). The on-site Coulomb and exchange parameters…
We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the algorithm previously reported by one of the authors [J. E.…
Numerous numerical studies have shown that geminal-based methods are a promising direction to model strongly correlated systems with low computational costs. Several strategies have been introduced to capture the missing dynamical…
We have computed the surface energies, work functions, and interlayer surface relaxations of clean (111), (110), and (100) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. Many of these metallic surfaces have technological or catalytic…
The hierarchy of scales which would allow dimension-six contact interactions to parametrise New Physics may not be verified at colliders. Instead, we explore the feasability and usefulness of parametrising the high-energy tail of…
Charge carrier recombination in the perovskite solar cells (PSCs) has a deep influence on the electrical performance, such as open circuit voltage, short circuit current, fill factor and ultimately power conversion efficiency. The impacts…
We have studied the prototype hybrid organic-inorganic perovskite CH3NH3PbI3 and its three close relatives, CH3NH3SnI3, CH3NH3PbCl3 and CsPbI3, using relativistic density function theory. The long-range van der Waals (vdW) interactions were…
We study the density structures of dark matter subhalos for both cold dark matter and self-interacting dark matter models using high-resolution cosmological $N$-body simulations. We quantify subhalo's central density at 150 pc from the…
We present an approach to calculate the electronic structure for a range of materials using the quasiparticle self-consistent GW method with vertex corrections included in the screened Coulomb interaction W. This is achieved by solving the…
Ab-initio, self-consistent electronic energy bands of zinc blende CdS are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density…
Topological quantum interactions, namely Chern-Simons terms and global Wess-Zumino terms, arise naturally in theories with extra dimensions of space compactified on orbifolds. If the extra dimensions become manifest at the TeV scale,…
The accurate treatment of non-covalent interactions is necessary to model a wide range of applications, from molecular crystals to surface catalysts to aqueous solutions and many more. Quantum diffusion Monte Carlo (DMC) and coupled cluster…
We discuss different methods of calculation of the screened Coulomb interaction $U$ in transition metals and compare the constraint local-density approximation (LDA) with the GW approach. We clarify that they offer complementary methods of…
Optical molecular sensing techniques are often limited by the refractive index change associated with the probed interactions. In this work, we present a closed form analytical model to estimate the magnitude of optical refractive index…
The efficiency of an encounter-controlled two-channel reaction between two independently-mobile reactants on a lattice is characterized by the mean number $\rt$ of steps to reaction. The two reactants are distinguished by their mass with…
We study constraints on additional $Z'$ bosons predicted in the supersymmetric (SUSY) $E_6$ models by using the updated results of electroweak experiments -- $Z$-pole experiments, $m_W$ measurements and low-energy neutral current (LENC)…
Within the framework of Skyrme energy density formalism, we investigate the role of surface corrections on the fusion of colliding nuclei. For this, the coefficient of surface correction was varied between 1/36 and 4/36, and its impact was…