Related papers: Constraining the surface properties of effective S…
An approach to the equation of state for the inner crust of neutron stars based on Skyrme-type forces is presented. Working within the Wigner-Seitz picture, the energy is calculated by the TETF (temperature-dependent extended Thomas-Fermi)…
The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…
Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that employs the density-fitting (DF) approximation to the…
Configuration mixing calculations performed in terms of the Skyrme/Gogny Energy Density Functional (EDF) rely on extending the Single-Reference energy functional into non-diagonal EDF kernels. The standard way to do so, based on an analogy…
Surface and curvature properties of asymmetric nuclear matter are studied beyond the proton drip. Using the semiclassical extended Thomas-Fermi method, the calculations are performed in the non-relativistic and relativistic meson field…
We present a survey of the phenomenological adjustment of the parameters of the Skyrme-Hartree-Fock (SHF) model for a self-consistent description of nuclear structure and low-energy excitations. A large sample of reliable input data from…
Aiming to combine density functional theory (DFT) and wavefunction theory, we study a mapping from the many-body interacting system to an effectively-interacting Kohn-Sham system instead of a non-interacting Kohn-Sham system. Because a…
The neutron-proton Fermi-energy difference and the correlation to nucleon separation energies for some magic nuclei are investigated with the Skyrme energy density functionals and nuclear masses, with which the nuclear symmetry energy at…
For the evolution of a closed surface under anisotropic surface diffusion with a general anisotropic surface energy $\gamma(\boldsymbol{n})$ in three dimensions (3D), where $\boldsymbol{n}$ is the unit outward normal vector, by introducing…
Hartree Fock equations for finite range interactions in a slab of nuclear matter are presented and solved using an algorithm based on the Lagrange mesh method. This approach is faster and more efficient than the Numerov algorithm commonly…
Boundary conditions for order parameters at an interface between ferromagnetic (FM) and two-sublattice antiferromagnetic (AFM) materials were obtained in the continuous medium approximation similarly to the approach which allows one to take…
High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By including a fraction of exact exchange (EXX), hybrid…
A current objective of low-energy nuclear theory is to build non-empirical nuclear energy density functionals (EDFs) from underlying inter-nucleon interactions and many-body perturbation theory (MBPT). The density matrix expansion (DME) of…
Despite the well-established presence of amorphous compounds on planetary bodies such as the Moon and Mercury due to space weathering, the direct effect of atomic arrangement on the surface binding energies (SBEs) of elements on these…
We present a non-reactive force field for molecular dynamics simulations of interfaces between passivated amorphous surfaces and their interaction with water. The force field enables large-scale dynamic simulations of dry and lubricated…
We propose and analyze a structure-preserving parametric finite element method (SP-PFEM) for the evolution of closed curves under anisotropic surface diffusion with surface energy density $\hat{\gamma}(\theta)$. Our primary theoretical…
Effects of the isospin-symmetry breaking (ISB) beyond mean-field Coulomb terms are systematically studied in nuclear masses near the $N=Z$ line. The Coulomb exchange contributions are calculated exactly. We use extended Skyrme energy…
Szeliski et al. published an influential study in 2006 on energy minimization methods for Markov Random Fields (MRF). This study provided valuable insights in choosing the best optimization technique for certain classes of problems. While…
It is the aim of this paper to discuss the impact of nuclear fusion on the EOS. This is a timely subject given the expected availability of increasingly exotic beams at rare isotope facilities\,\cite{balantekin2014}. In practice, we focus…
The functional properties of many technological surfaces in biotechnology, electronics, and mechanical engineering depend to a large degree on the individual features of their nanoscale surface texture, which in turn are a function of the…