Qi Gao, Gavin O. Jones, et al.
npj Computational Materials
Accurate and predictive computations of the quantum-mechanical behavior of many interacting electrons in realistic atomic environments are critical for the theoretical design of materials with desired properties, and they require solving the grand-challenge problem of the many-electron Schrödinger equation. An infinite chain of equispaced hydrogen atoms is perhaps the simplest realistic model for a bulk material, embodying several central themes of modern condensed-matter physics and chemistry while retaining a connection to the paradigmatic Hubbard model. Here, we report a combined application of cutting-edge computational methods to determine the properties of the hydrogen chain in its quantum-mechanical ground state. Varying the separation between the nuclei leads to a rich phase diagram, including a Mott phase with quasi-long-range antiferromagnetic order, electron density dimerization with power-law correlations, an insulator-to-metal transition, and an intricate set of intertwined magnetic orders.
Qi Gao, Gavin O. Jones, et al.
npj Computational Materials
Qiming Sun, Xing Zhang, et al.
Journal of Chemical Physics
Yuri Alexeev, Maximilian Amsler, et al.
Future Generation Computer Systems
Stefano Barison, Davide E. Galli, et al.
Physical Review A