Related papers: Anchor-based optimization of energy density functi…
Density functional theory (DFT) is used to rationalize magnetic parameters of hydrated electron trapped in alkaline glasses as observed using Electron Paramagnetic Resonance (EPR) and Electron Spin Echo Envelope Modulation (ESEEM)…
We propose AEGD, a new algorithm for first-order gradient-based optimization of non-convex objective functions, based on a dynamically updated energy variable. The method is shown to be unconditionally energy stable, irrespective of the…
We present a substantial extension of our constraint-based approach for development of orbital-free (OF) kinetic-energy (KE) density functionals intended for the calculation of quantum-mechanical forces in multi-scale molecular dynamics…
Electromagnetically reconfigurable fluid antenna systems (ER-FAS) introduce additional degrees of freedom in the electromagnetic (EM) domain by dynamically steering per-antenna radiation patterns, thereby enhancing power efficiency in…
The self-energy-functional approach (SFA) is discussed in the context of different variational principles for strongly correlated electron systems. Formal analogies between static and dynamical variational approaches, different types of…
The electric dipole (E1) strength functions have been systematically calculated based on the time-dependent density functional theory (TDDFT), using the finite amplitude method and the real-time approach to the TDDFT with pairing…
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…
The density functional theory (DFT) in electronic structure calculations can be formulated as either a nonlinear eigenvalue or direct minimization problem. The most widely used approach for solving the former is the so-called…
We try to improve the Thomas-Fermi model for the total energy and electron density of atoms and molecules by directly modifying the Euler equation for the electron density, which we argue is less affected by nonlocal corrections. Here we…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
This work introduces a moving anchor acceleration technique to extragradient algorithms for smooth structured minimax problems. The moving anchor is introduced as a generalization of the original algorithmic anchoring framework, i.e. the…
This paper presents the concept, design, channel modeling, beamforming algorithm development, prototype fabrication, and experimental measurement of an electromagnetically reconfigurable fluid antenna system (ER-FAS), in which each FAS…
In the present work, we investigate the computational efficiency afforded by higher-order finite-element discretization of the saddle-point formulation of orbital-free density functional theory. We first investigate the robustness of viable…
We review the notion of symmetry breaking and restoration within the frame of nuclear energy density functional methods. We focus on key differences between wave-function- and energy-functional-based methods. In particular, we point to…
A new formalism, called "tensor optimized Fermi sphere (TOFS) method", is developed to treat the nuclear matter using a bare interaction among nucleons. In this method, the correlated nuclear matter wave function is taken to be a power…
Accurate characterization of large-scale antenna arrays is growing in importance and complexity for the fifth-generation (5G) and beyond systems, as they feature more antenna elements and require increased overall performance. The full 3D…
Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degrees of freedom. Unlike in usual (spin-) density functional…
The pairing energy density functionals (EDFs) that include the spatial derivative and kinetic terms of the pair densities are discussed. The coupling constants of the pairing EDF are adjusted to reproduce the experimental pairing rotational…
The paper proposes a method to obtain the optimal basis set for solving the self consistent field (SCF) equations for large atomic systems in order to calculate the energy barriers in tunneling structures, with higher accuracy and speed.…
Determination of atomic structures is a key challenge in the fields of computational physics and materials science, as a large variety of mechanical, chemical, electronic, and optical properties depend sensitively on structure. Here, we…