Received 9 March 2023DOI:https://doi.org/10.1103/PhysRevB.107.099903©2023 American Physical SocietyPhysics Subject Headings (PhySH)Research AreasExchange interactionMagnetic orderPhysical SystemsElemental metalsGrapheneNanoribbonTechniquesDensity functional theoryKorringa-Kohn-Rostoker methodMethods in magnetismCondensed Matter, Materials & Applied Physics

Partition theory (PT) is a formally exact methodology for calculating the density of any molecule or solid via separate calculations on individual fragments. Just as Kohn-Sham density functional theory (DFT) introduces noninteracting fermions in an effective potential that is defined to yield the exact density of the interacting problem, in PT a global effective potential is found that ensures ...

s: 1. Chang W, Sarpal D, Herman M, Kohn PD, Berman KF. Sex Differences in Neural Activation during Working Memory in Patients with Schizophrenia. Organization for Human Brain Mapping, Toronto, Canada, June 12-16, 2005, NeuroImage 26:S31. 2. Kohn PD, Meyer-Lindenberg A, Koch P, Olsen R, Furman D, Kippenhan JS, Chang W, Buchsbaum BR, Sarpal D, Berman KF. Processing of spoken language under natura...

We propose a method for the evaluation of magnetic exchange couplings based on noncollinear spin density functional calculations. The method employs the second derivative of the total Kohn-Sham energy of a single reference state, in contrast to approximations based on Kohn-Sham total energy differences. The advantage of our approach is twofold: It provides a physically motivated picture of the ...

The problem of the Kohn mode in bosonized theories of one-dimensional interacting fermions in the harmonic trap is investigated and a suitable modification of the interaction is proposed which preserves the Kohn mode. The modified theory is used to calculate exactly the inhomogeneous linear mobility μ(z, z0;ω) at position z in response to a spatial force pulse at position z0. It is found that t...

We present an efficient methodology for the computational design of structural, electronic and magnetic properties of complex magnetic oxides. Our approach combines several complementary first-principles methods rooted in density functional theory. The optimization of atomic positions and the optimization of the crystalline structure is achieved by means of pseudopotential methods, known for yi...

This is the classical version of pseudodifferential operators that is used in the investigation of partial differential operators, cf. [21]. In the language of physics, the Kohn–Nirenberg correspondence and its relatives such as the Weyl correspondence are methods of quantization. In the language of engineering, they are time-varying filters. The Kohn–Nirenberg correspondence is usually analyze...