arXiv subjects

Ryan A. Beck

Publications and source records attributed to Ryan A. Beck.

3 recordsLinked to original sources

arXiv2026

Relativistic Dirac-Coulomb-Breit Four-Component Multireference Perturbation Theory within the Small Tensor Product Distributed Active Space Framework

We present a four-component multireference second-order perturbation theory (4C-MRPT2) within the small tensor product distributed active space (STP-DAS) framework. The formulation is compatible with the Dirac-Coulomb (DC), Dirac-Coulomb-Gaunt (DCG), and Dirac-Coulomb-Breit (DCB) Hamiltonians, and inherits the memory-efficient and massively parallel STP-DAS algorithm, enabling perturbative treatments over very large external spaces. Benchmark calculations on noble-gas and group-13 atoms demonstrate that 4C-MRPT2 efficiently recovers all-electron dynamic correlation while providing new insight into relativistic correlation effects. The calculations show that the Breit contribution to the correlation energy increases rapidly with atomic number and reaches approximately 4% of the total correlation energy for Xe. The method also shows that second-order correlation energies are only weakly dependent on the choice of multiconfigurational reference orbitals, and that frozen-core and frozen-virtual approximations substantially reduce computational cost with minimal loss of accuracy.

physics.chem-ph↗

arXiv2021

Defect-Induced Magnetic Skyrmion in Two-Dimensional Chromium Tri-Iodide Monolayer

Chromium iodide monolayers, which have different magnetic properties in comparison to the bulk chromium iodide, have been shown to form skyrmionic states in applied electromagnetic fields or in Janus-layer devices. In this work, we demonstrate that spin-canted solutions can be induced into monolayer chromium iodide by select substitution of iodide atoms with isovalent impurities. Several concentrations and spatial configurations of halide substitutional defects are selected to probe the coupling between the local defect-induced geometric distortions and orientation of chromium magnetic moments. This work provides atomic-level insight into how atomically precise strain-engineering can be used to create and control complex magnetic patterns in chromium iodide layers and lays out the foundation for investigating the field- and geometric-dependent magnetic properties in similar two-dimensional materials.

physics.comp-ph↗

arXiv2018

High pressure, high temperature molecular doping of nanodiamond

The development of color centers in diamond as the basis for emerging quantum technologies has been limited by the need for ion implantation to create the appropriate defects. We present a versatile method to dope diamond without ion implantation, by synthesis of a doped amorphous carbon precursor and transformation at high temperatures and high pressures. To explore this bottom-up method for color center generation, we rationally create silicon-vacancy defects in nanodiamond and investigate them for optical pressure metrology. In addition, we show that this process can generate noble gas defects within diamond from the typically-inactive argon pressure medium, which may explain the hysteresis effects observed in other high pressure experiments and the presence of noble gases in some meteoritic nanodiamonds. Our results illustrate a general method to produce color centers in diamond, and may enable the controlled generation of designer defects.

cond-mat.mtrl-sci↗