Journal Article10.1021/CR300500Z
Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians.
400
Chat with Paper
AI Agents for this Paper
Find similar papers on Google Scholar, PubMed and Arxiv
Write a critical review of this paper
Analyze citations of this paper to find unaddressed research gaps
Citations
Modeling Environment Effects on Heavy-Element Compounds
01 Jan 2023
TL;DR: In this paper , the authors address how such environment effects can be taken into account in a computationally efficient manner through different flavors of so-called embedding theories, underscoring the applicability, strengths, and weaknesses of the most commonly used approaches.
2
Analyzing Anisotropic Exchange in a Pentanuclear Os2Ni3 Complex
TL;DR: In this article, the spin Hamiltonian parameters of a pentanuclear Os 2III Ni 3II cyanometallate complex were derived from ab initio wave function based calculations, namely valence-type configuration interaction calculations with a complete active space including spin-orbit interaction (CASOCI).
2
Questioning the orbital picture of magnetic spin coupling: a real space alternative.
TL;DR: In this paper, the role of electron delocalization in singlet-triplet gap tuning was examined under a truly invariant real space perspective, focusing on the role that delocalisation plays in the formation of singlet−triplet gaps, and the non-essential role of the bridge's electrons in setting up singlet·triplet preferences.
2
Localized Quantum Chemistry on Quantum Computers
08 Mar 2022
TL;DR: In this article , the authors present a quantum algorithm that combines a localization of multireference wave functions of chemical systems with quantum phase estimation (QPE) and variational unitary coupled cluster singles and doubles (UCCSD) to compute their ground state energy.
2
Impact of the electric field on isotropic and anisotropic spin Hamiltonian parameters.
TL;DR: In this article , the impact of the electric field on both the isotropic magnetic exchange and the Dzyaloshinskii-Moriya interaction in the case of a binuclear system of S = 1/2 spins is quantified.
2
References
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: The M06-2X meta-exchange correlation function is proposed in this paper, which is parametrized including both transition metals and nonmetals, and is a high-non-locality functional with double the amount of nonlocal exchange.
Self-interaction correction to density-functional approximations for many-electron systems
John P. Perdew,Alex Zunger +1 more
TL;DR: In this paper, the self-interaction correction (SIC) of any density functional for the ground-state energy is discussed. But the exact density functional is strictly selfinteraction-free (i.e., orbitals demonstrably do not selfinteract), but many approximations to it, including the local spin-density (LSD) approximation for exchange and correlation, are not.
21K
Possible high Tc superconductivity in the Ba-La-Cu-O system
TL;DR: In this paper, Ba−La−Cu−O system, with the composition BaxLa5−xCu5O5(3−y) have been prepared in polycrystalline form, and samples with x=1 and 0.75,y>0, annealed below 900°C under reducing conditions, consist of three phases, one of them a perovskite-like mixed-valent copper compound.
13.9K
Spintronics: a spin-based electronics vision for the future.
Stuart A. Wolf,Stuart A. Wolf,David D. Awschalom,Robert A. Buhrman,J. M. Daughton,S. von Molnar,Michael L. Roukes,Almadena Chtchelkanova,Daryl Treger +8 more
TL;DR: This review describes a new paradigm of electronics based on the spin degree of freedom of the electron, which has the potential advantages of nonvolatility, increased data processing speed, decreased electric power consumption, and increased integration densities compared with conventional semiconductor devices.
11.8K
Spintronics: Fundamentals and applications
TL;DR: Spintronics, or spin electronics, involves the study of active control and manipulation of spin degrees of freedom in solid-state systems as discussed by the authors, where the primary focus is on the basic physical principles underlying the generation of carrier spin polarization, spin dynamics, and spin-polarized transport.