Related papers: Benchmarking magnetizabilities with recent density…
Magnetized liner inertial fusion (MagLIF) operates in a regime where anisotropic transport phenomena fundamentally influence implosion dynamics. In strongly magnetized plasmas, the viscous stress tensor becomes highly anisotropic, yet no…
Objective: New measures of human brain connectivity are needed to address gaps in the existing measures and facilitate the study of brain function, cognitive capacity, and identify early markers of human disease. Traditional approaches to…
We present new ab initio calculations of the electronic structure of various atoms and molecules in strong magnetic fields ranging from B=10^12 G to 2x10^15 G, appropriate for radio pulsars and magnetars. For these field strengths, the…
Localization of magnetically actuated medical robots is essential for accurate actuation, closed loop control and delivery of functionality. Despite extensive progress in the use of magnetic field and inertial measurements for pose…
The development of magnetoelectric materials requires chemical design strategies that integrate structural polarity with magnetic lattices capable of supporting competing spin interactions. Here, we demonstrate such an approach in the…
We introduce a systematic analysis of density functional approximation errors in solids by separating functional-driven from density-driven contributions using quantum Monte Carlo densities of silicon, sodium chloride, and copper as…
The multislice method, which simulates the propagation of the incident electron wavefunction through a crystal, is a well-established method for analyzing the multiple scattering effects that an electron beam may undergo. The inclusion of…
In two recent papers [A. D. Becke, J. Chem. Phys. 156, 214101 (2022) and 157, 234102 (2022)] we compared two Kohn-Sham density functionals based on physical modelling and theory with the best density-functional power-series fits in the…
This paper introduces a new approach for simulating magnetic properties of nanocomposites comprising magnetic particles embedded in a non-magnetic matrix, taking into account the 3D structure of the system in which particles' positions…
Spin polarized atomic ensembles can be used for the precise measurement of magnetic field. Conventional atomic magnetometers have demonstrated high sensitivities, albeit at low detection bandwidth, fundamentally limited by the Larmor…
Solid state theory, density functional theory and its generalizations for correlated systems together with numerical simulations on supercomputers allow nowadays to model magnetic systems realistically and in detail and can be even used to…
First principles density functional theory DFT+U calculations and experimental neutron diffraction structure analyses were used to determine the low-temperature crystallographic and magnetic structure of bixbyite Mn2O3. The energies of…
This study investigates the use of machine learning (ML) to correct the enthalpy of formation (Hf) from two separate DFT functionals, PBE and SCAN, to the experimental Hf across 1011 solid-state compounds. The ML model uses a set of 25…
Magnetic topological insulators and semi-metals have a variety of properties that make them attractive for applications including spintronics and quantum computation, but very few high-quality candidate materials are known. In this work, we…
We describe a Bayesian approach to estimating luminosity functions. We derive the likelihood function and posterior probability distribution for the luminosity function, given the observed data, and we compare the Bayesian approach with…
We present the self-consistent implementation of current-dependent (hybrid) meta generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy density is…
A variety of high-energy astrophysical phenomena are powered by the release -- via magnetic reconnection -- of the energy stored in oppositely directed fields. Single-fluid resistive magnetohydrodynamic (MHD) simulations with uniform…
This work presents the computation of nuclear magnetic shielding and magnetizability tensors for paramagnetic molecules, using a magnetically induced current density framework to account for orbital and spin contributions. We demonstrate…
Dust polarization observational results are analyzed for the high-mass star formation region W51 from the largest parent cloud ($\sim$ 2~pc, JCMT) to the large-scale envelope ($\sim$ 0.5~pc, BIMA) down to the collapsing core e2 ($\sim$…
A stochastic minimization method for a real-space wavefunction, $\Psi({\bf r}_{1},{\bf r}_{2}\ldots{\bf r}_{n})$, constrained to a chosen density, $\rho({\bf r})$, is developed. It enables the explicit calculation of the Levy constrained…