Related papers: Transferable Potential Function for Flexible H$_2$…
A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…
Specifically, we examine concentrations from [NaCl]=1m to [NaCl]=6m, where 6.1m represents the solubility threshold of NaCl in H2O. For the water model, we employ the flexible TIP4P/$\epsilon_{Flex}$ model, which offers an enhanced…
Reliable theoretical predictions of nuclear dipole excitations are crucial for various nuclear applications, particularly in nuclear astrophysics. Calculations of radiative capture cross sections often rely on theoretical gamma strength…
We study the information content carried by the electric dipole strength with respect to isovector and isoscalar indicators characterizing bulk nuclear matter and finite nuclei. To separate isoscalar and isovector modes, and low-energy…
We present a new method by which wavefunctions with simple structure are renormalized so as to contain more complicated structure. This method, called $H^n$-cooling method, is applied to the study of the quadrupole collective motion of…
Systems of soft-core particles interacting via a two-scale potential are studied. The potential is responsible for peaks in the structure factor of the liquid state at two different but comparable length scales, and a similar bimodal…
We use advanced computational techniques to study the electronic structure of the Hf$^{12+}$ ion, with the goal of assessing its potential for use in highly accurate atomic optical clocks and search for new physics. Such clocks should…
Multipoles provide a systematic framework for describing the electronic structures of quantum materials from a symmetry perspective. Thermodynamic multipole moments in crystalline solids exhibit direct microscopic connections to certain…
Parametrizing energy functions for ionic systems can be challenging. Here, the total energy function for an eutectic system consisting of water, SCN$^-$, K$^+$ and acetamide is improved vis-a-vis experimentally measured properties. Given…
Nonlocal coordinate space optical potentials for the scattering of 65 MeV protons from nuclei ranging in mass from 6Li to 238U have been defined by folding a complex, medium dependent effective interaction with the density matrix elements…
The isoscalar (IS) and isovector (IV) quadrupole responses of nuclei are systematically investigated using the time-dependent Skyrme Energy Density Functional including pairing in the BCS approximation. Using two different Skyrme…
We show that the dynamics of the surface plasmon in metallic nanoparticles damped by its interaction with particle-hole excitations can be modelled by a single degree of freedom coupled to an environment. In this approach, the fast decrease…
A non-empirical exchange functional based on an interpolation between two limits of electron density: slowly varying limit and asymptotic limit, is proposed. In the slowly varying limit, we follow the study by Kleinman in 1984 which…
We found that when the spinless model is off the half-filling regime ($\mu \neq V$), the Helmholtz free energy (HFE) can be written as two $\beta$-expansions: one expansion comes from the half-filling configuration and another one that…
A new five point potential for liquid water, TIP5P/2018, is presented along with the techniques used to derive its charges from ab initio per-molecule electrostatic potentials in the liquid phase using the split charge equilibration (SQE)…
The nuclear symmetry energy $E_{sym}(\rho)$ and its density slope $L(\rho)$ can be decomposed analytically in terms of the single-nucleon potential in isospin asymmetric nuclear matter. Using three popular nuclear effective interaction…
Hyperfine structures of $^{211}$Fr due to the interactions of magnetic dipole ($\mu$), electric quadrupole ($Q$) and magnetic octupole ($\Omega$) moments with the electrons are investigated using the relativistic coupled-cluster (RCC)…
Spin-crossover (SCO) molecules are versatile magnetic switches with applications in molecular electronics and spintronics. Downscaling devices to the single-molecule level remains, however, a challenging task since the switching mechanism…
Microscopic calculations of the electromagnetic response of medium-mass nuclei are now feasible thanks to the availability of realistic nuclear interactions with accurate saturation and spectroscopic properties, and the development of…
PdFe/Ir(111) has attracted tremendous attention for next-generation spintronics devices due to existence of magnetic skyrmions with the external magnetic field. Our density functional theoretical calculations in combination with spin…