Related papers: Molecular engineering of antiferromagnetic rings f…
We present density functional calculations on the molecule based S=1/2 antiferromagnetic chain compound Cu PM(NO3)2 (H2O)2; PM = pyrimidine. The properties of the ferro- and antiferromagnetic state are investigated at the level of the local…
In quantum/classical (QM/CM) partitioning methods for multi-scale modeling, one is often forced to introduce uncontrolled phenomenological effects of the environment (CM) in the quantum (QM) domain as ab initio quantum calculations are…
The noncentrosymmetric ferromagnet Cr11Ge19 has been investigated by electrical transport, AC and DC magnetization, heat capacity, x-ray diffraction, resonant ultrasound spectroscopy, and first principles electronic structure calculations.…
Presently, one of the most ambitious technological goals is the development of devices working under the laws of quantum mechanics. One prominent target is the quantum computer, which would allow the processing of information at quantum…
The idea of quantum computation is the most promising recent developments in the high-tech domain, while experimental realization of a quantum computer poses a formidable challenge. Among the proposed models especially attractive are…
Ferri-/ferromagnetic exchange coupled composites are promising candidates for bit patterned media because of the ability to control the magnetic properties of the ferrimagnet by its composition. A micromagnetic model for the bilayer system…
An antiferromagnet is a promising material for spin-orbit torque generation. Earlier studies of the spin-orbit torque in an antiferromagnet are limited to collinear spin configurations. We calculate the spin-orbit torque in an…
A quantum molecular model for fermions is investigated which works with antisymmetrized many-body states composed of localized single-particle wave packets. The application to the description of atomic nuclei and collisions between them…
We report an advanced organic spin-interface architecture with magnetic remanence at room temperature, constituted by metal phthalocyanine molecules magnetically coupled with Co layer(s), mediated by graphene. Fe- and Cu-phthalocyanines…
State-of-the-art quantum chemical methods are applied to the study of the multiorbital correlated electronic structure of a Fe-As compound, the recently discovered LiFeAs. Our calculations predict a high-spin, S=2, ground-state…
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical quantum advantage for such problems is challenging. Here,…
Topological quantum computation relies on a protected degenerate subspace enabling complicated operations in a noise-resilient way. To this end, hybrid platforms based on non-Abelian quasiparticles such as parafermions hold great promise.…
We investigate the electronic structure of Chromium Nitride (CrN) across the first-order magneto-structural transition at T_N ~ 286 K. Resonant photoemission spectroscopy shows a gap in the 3d partial density of states at the Fermi level…
Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show how machine-learning (ML)-based techniques can give new,…
Controlling the magnetic order of antiferromagnets is challenging due to their vanishing net magnetization. For this reason, the study of local spin textures in antiferromagnets is restricted by the difficulty in nucleating such states.…
We report the existence of a sizeable quantum tunnelling splitting between the two lowest electronic spin levels of mononuclear Ni complexes. The level anti-crossing, or magnetic clock transition, associated with this gap has been directly…
The use of kernel functions is a common technique to extract important features from data sets. A quantum computer can be used to estimate kernel entries as transition amplitudes of unitary circuits. Quantum kernels exist that, subject to…
Atomic comagnetometers are used in searches for anomalous spin-dependent interactions. Magnetic field gradients are one of the major sources of systematic errors in such experiments. Here we describe a comagnetometer based on the nuclear…
Quantum chemistry often considers atoms and molecules with non-zero spin. In such cases, the need for proper spin functions results in the theory of configuration state functions. Here, we consider the construction of such wavefunctions…
In this work, we combined magnetization, pressure dependent electrical resistivity, heat-capacity, 63Cu Nuclear Magnetic Resonance (NMR) and X-ray resonant magnetic scattering experiments to investigate the physical properties of the…