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Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
We present two fast algorithms for matrix-vector multiplication $y=Ax$, where $A$ is a Hankel matrix. The current asymptotically fastest method is based on the Fast Fourier Transform (FFT), however in multiprecision arithmetics with very…
Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the…
We present a robust, ab initio method for addressing atom-light interactions and apply it to photoionization of argon. We use a close-coupling ansatz constructed on a multi-configurational Hartree-Fock description of localized states and…
We introduce the application of Time-Dependent Hartree-Fock (TDHF) theory to two key aspects of heavy-ion reaction dynamics for producing superheavy elements: fusion and quasi-fission (QF). For fusion reactions $^{48}$Ca+$^{238}$U, the…
Following a recent work [Gal, Phys. Rev. A 64, 062503 (2001)], a simple derivation of the density-functional correction of the Hartree-Fock equations, the Hartree-Fock-Kohn-Sham equations, is presented, completing an integrated view of…
The energy density functional (EDF) method is very widely used in nuclear physics, and among the various existing functionals those based on the relativistic Hartree (RH) approximation are very popular because the exchange contributions…
A systematic analysis of nuclear deformation is made for neutron-rich Ti, Cr, and Fe isotopes to explore the nuclear structure in the island of inversion near N = 40, where strong nuclear deformation is predicted. The nuclear ground states…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
An exact method is suggested to treat the nonlinear self-interactions (NLSI) in the relativistic Hartree-Fock (RHF) approach for nuclear systems. We consider here the NLSI constructed from the relativistic scalar nucleon densities and…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
A fast full-wave simulation technique is presented for the analysis of large irregular planar arrays of identical 3-D metallic antennas. The solution method relies on the Macro Basis Functions (MBF) approach and an interpolatory technique…
The time-dependent Hartree-Fock (TDHF) method is an approach to simulate the mean field dynamics of electrons within the assumption that the electrons move independently in their self-consistent average field and within the space of single…
The standard particle-in-cell algorithm suffers from grid heating. There exists a gridless alternative which bypasses the deposition step and calculates each Fourier mode of the charge density directly from the particle positions. We show…
The nuclear symmetry energy is defined by the second derivative of the energy per nucleon with respect to the proton-neutron asymmetry, and is sometimes approximated by the energy difference between the neutron matter and the symmetric…
Density functional theory(DFT) and Hartree-Fock(HF) calculations are reported for the family of transition metal fluorides $\mbox{ScF}_3$, $\mbox{TiF}_4$, $\mbox{VF}_5$, and $\mbox{CrF}_6$. Both HF and the local-density-aproximation (LDA)…
We present a new method to solve the nuclear density functional theory (DFT) equations using a two-center harmonic oscillator for Skyrme-like functionals, incorporating pairing and Coulomb interactions. The goal is to efficiently determine…
We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching $\sim 100,000$ electrons) using Kohn-Sham density functional theory (DFT). DFT-FE is based on a local…
Cluster analysis which focuses on the grouping and categorization of similar elements is widely used in various fields of research. Inspired by the phenomenon of atomic fission, a novel density-based clustering algorithm is proposed in this…
The development of machine learning sheds new light on the problem of statistical thermodynamics in multicomponent alloys. However, a data-driven approach to construct the effective Hamiltonian requires sufficiently large data sets, which…