Related papers: Constraining the surface properties of effective S…
This work presents a computer program that performs symmetry-unrestricted 3D nuclear time-dependent density function theory (DFT) calculations. The program features the augmented Lagrangian constraint in the static calculation. This allows…
A state-of-the-art approach for calculating the finite nuclear size correction to atomic energy levels and the bound-electron $g$ factor is introduced and demonstrated for a series of highly charged hydrogen-like ions. Firstly,…
The explicit density (rho) dependence in the coupling coefficients of the non-relativistic nuclear energy-density functional (EDF) encodes effects of three-nucleon forces and dynamical correlations. The necessity for a coupling coefficient…
We present a surface stacking fault (SSF) energy approach to predicting defect nucleation from the surfaces of surface-dominated nanostructure such as FCC metal nanowires. The approach leads to a criteria that predicts the initial yield…
A new method for implementing the kinetic energy operator for real-space, grid-based electronic structure codes is developed. It is based on multi-order Adaptive Finite Differencing (AFD) and uses atomic pseudo orbitals produced by the…
The effective Skyrme energy density functionals are widely used in the study of nuclear structure, nuclear reaction and neutron star, but they are less established from the heavy ion collision data. In this work, we find 22 effective Skyrme…
Classical molecular dynamics (MD) simulations enable modeling of materials and examination of microscopic details that are not accessible experimentally. The predictive capability of MD relies on the force field (FF) used to describe…
For the contact of two finite portions of interacting rigid crystalline surfaces, we compute the dependence of the pinning energy barrier on the misfit angle and contact area. The resulting data are used to investigate the distribution of…
Our current understanding of the structure and dynamics of aqueous interfaces at the molecular level has grown substantially in the last few decades due to the continuous development of surface-specific spectroscopies, such as vibrational…
We propose a new method to investigate interactions involved in atomic force microscopy (AFM). It is a dynamical method relying on the growth of oscillations via parametric resonance. With this method the second and third derivatives of the…
We introduce a robust optimization method for flip-free distortion energies used, for example, in parametrization, deformation, and volume correspondence. This method can minimize a variety of distortion energies, such as the symmetric…
We deal with a long-standing problem about how to design an energy-stable numerical scheme for solving the motion of a closed curve under {\sl anisotropic surface diffusion} with a general anisotropic surface energy $\gamma(\boldsymbol{n})$…
The force between two interacting particles as a function of distance is one of the most fundamental curves in science. In this regard, Atomic Force Microscopy (AFM) represents the most powerful tool in nanoscience but with severe limits…
An axiomatic approach is herein used to determine the physically acceptable forms for general $D$-dimensional kinetic energy density functionals (KEDF). The resulted expansion captures most of the known forms of one-point KEDFs. By…
The density matrix expansion is used to derive a local energy density functional for finite range interactions with a realistic meson exchange structure. Exchange contributions are treated in a local momentum approximation. A generalized…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
Background: Fission barriers of actinide nuclei have been mostly and for long been microscopi- cally calculated for even-even fissioning systems. Calculations in the case of odd nuclei have been performed merely within a so-called…
In the first part of this paper, we present a study of the symmetry energy ($a_s$) and its slope parameter ($L$) for nuclear matter in the framework of the Fermi liquid theory of Landau and Migdal. We derive an exact relation between $a_s$…
We introduce a simple but efficient electronic fitness function (EFF) that describes the electronic aspect of the thermoelectric performance. This EFF finds materials that overcome the inverse relationship between $\sigma$ and $S$ based on…
The statistical behavior of the eigenvalues of the sample covariance matrix (SCM) plays a key role in determining the performance of adaptive beamformers (ABF) in presence of noise. This paper presents a method to compute the approximate…