相关论文: Revisiting the Formulation of Charged Defect in So…
Solid-state quantum coherent devices are quickly progressing. Superconducting circuits, for instance, have already been used to demonstrate prototype quantum processors comprising a few tens of quantum bits. This development also revealed…
A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…
Multichannel quantum defect theory (MQDT) can provide an efficient alternative to full coupled-channel calculations for low-energy molecular collisions. However, the efficiency relies on interpolation of the Y matrix that encapsulates the…
Defects determine many important properties and applications of materials, ranging from doping in semiconductors, to conductivity in mixed ionic-electronic conductors used in batteries, to active sites in catalysts. The theoretical…
A deep understanding of defects is essential for the optimisation of materials for solar energy conversion. This is particularly true for metal oxide photo(electro)catalysts, which typically feature high concentrations of charged point…
An isothermal porous-electrode model of a discharging lead-acid battery is presented, which includes an extension of concentrated-solution theory that accounts for excluded-volume effects, local pressure variation, and a detailed…
Detecting a non-zero electric dipole moment (EDM) in a particle would unambiguously signify physics beyond the Standard Model. A potential pathway towards this is the detection of a nuclear Schiff moment, the magnitude of which is enhanced…
In this paper, we propose a multiphysics finite element method for a nonlinear poroelasticity model. To better describe the processes of deformation and diffusion, we firstly reformulate the nonlinear fluid-solid coupling problem into a…
Positional polymorphism in solids refers to locally disordered unit cells that, on average, reproduce the high-symmetry structures observed in diffraction experiments. Standard theories of electron-phonon interactions fail to describe the…
The classical Maxwell-Dirac and Maxwell-Klein-Gordon theories admit solutions of the field equations where the corresponding electric current vanishes in the causal complement of some bounded region of Minkowski space. This poses the…
We give a detailed analysis of the origin of spurious divergences and finite steps that have been recently identified in particle-number restoration calculations within the nuclear energy density functional framework. We isolate two…
Finite element approximation to a decoupled formulation for the quad--curl problem is studied in this paper. The difficulty of constructing elements with certain conformity to the quad--curl problems has been greatly reduced. For convex…
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…
Using atomistic pseudopotential wave functions we calculate the electron and hole charging energies of InAs quantum dots. We find that the charging energies depend strongly on the dielectric constant epsilon_out of the surrounding material,…
The electric field of a uniformly accelerated charge shows a plane of discontinuity, where the field extending only on one side of the plane, terminates abruptly on the plane with a finite value. This indicates a non-zero divergence of the…
The electric dipole form factors and moments of the ground state baryons are calculated in chiral perturbation theory at next-to-leading order. We show that the baryon electric dipole form factors at this order depend only on two…
Recent work on the theme of power corrections in perturbative QCD is briefly reviewed, with an emphasis on event shapes in e+ e- annihilation. The factorization of soft gluon effects is the main tool: it leads to resummation, and thus…
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…
The Hartree-Fock approximation of Quantum Electrodynamics provides a rigorous framework for the description of relativistic electrons in external fields. This nonlinear model takes into account the infinitely many virtual electrons of…
We experimentally demonstrate an approach to scale up quantum devices by harnessing spin defects in the environment of a quantum probe. We follow this approach to identify, locate, and control two electron-nuclear spin defects in the…