Antiferromagnetism in simple metals.
Simple metal spin-density-wave state analyzed using electron-electron exchange interaction
ANTIFERROMAGNETISM↗
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Magnetism and electron pairing in high-Tc superconductors
Correlated wave functions are used for YBa2Cu3O(7-y) where epsilon(d)-epsilon(p) is about 0 for Cu3d- and 02p-electrons. The electrons are delocalized (metallic) for y less than 0.5 with weak and temperature-independent paramagnetism. In contrast, the systems are conventional antiferromagnetic insulators for y greater than 0.6 with a narrow y between 0.5 and 0.6 transition region. These results are in agreement with magnetic and neutron diffraction data.
Tsang, T.↗
Ab initio ground states of strongly-correlated materials on quantum computers
The accurate first-principles description of strongly-correlated materials is an important and challenging problem in condensed matter physics. Ab initio downfolding has emerged as a way of deriving accurate many-body Hamiltonians including strong correlations, representing a subspace of interest of a material, using density functional theory calculations as a starting point. However, the solution of these material-specific models can scale exponentially on classical computers, constituting a challenge. Here we propose that utilizing quantum computers for obtaining the properties of downfolded Hamiltonians yields an accurate description of the ground state properties of strongly-correlated systems, while circumventing the exponential scaling problem. We benchmark the solution of Hubbard-like models obtained through downfolding by utilizing a classical tensor network implementation of variational quantum eigensolvers (VQE), and we reveal a strategy for driving the optimization through a hybrid minimization of the energy and maximization of the overlap with an approximate solution obtained through low-cost computational methods. This results in a reduction of the energy error by orders of magnitude compared to conventional VQE approaches, and allows us to reproduce long-range correlations for the first time. We demonstrate our first-principles approach for diverse strongly-correlated materials, correctly predicting the antiferromagnetic state of one-dimensional cuprate Ca 2 CuO 3 , the excitonic ground state of monolayer WTe2, and the charge-ordered state of correlated metal SrVO 3 . Our efficient computational implementation allows us to simulate large systems with up to 54 qubits and encompassing up to four correlated bands, which is indicative of the complexity that our framework can address.
Antonios M Alvertis↗
Shock-loading meteoritic b.c.c. metal above the pressure transition - Remanent-magnetization stability and microstructure
The paper describes the remanent-magnetization stability and microstructure associated with samples of b.c.c. Fe-Ni from the Odessa meteorite which were shock loaded at 200, 400, 600, 800, and 1000 kbar. The samples include those which were transformation hardened as well as those which were altered by varying thermal levels associated only with the shock levels themselves. Demagnetization curves for an unshocked Odessa sample and for samples shocked at each level are presented along with saturation isothermal remanence demagnetization curves for samples shocked at 600 and 1000 kbar. It is found that: (1) the 200-kbar sample was shock-hardened with no significant thermal effects; (2) stability to demagnetization decreased in the 400- and 600-kbar specimens, indicating that recovery took place; and (3) the specimens shocked at 800 and 100 kbar had the greatest demagnetization stability. These three levels of shock effects are shown to be delimited by discrete levels of microhardness, microstructure, and stability of remanence to demagnetization. It is concluded that the first level is simply a consequence of antiferromagnetic-ferromagnetic reversal and that the other two levels contain a thermal component.
Wasilewski, P.↗