LAUSR

We show how an accurate first-principles treatment of the antiferromagnetic ground state of ${\mathrm{La}}_{2}{\mathrm{CuO}}_{4}$ can be obtained without invoking any free parameters such as the Hubbard $U$. The magnitude and orientation of our theoretically predicted magnetic moment of $0.495{\ensuremath{\mu}}_{B}$ on Cu sites along the (100) direction are in excellent accord with experimental results. The computed values of the band gap (1.00 eV) and the exchange coupling ($\ensuremath{-}138$ meV) match the corresponding experimental values. We identify interesting band splittings below the Fermi energy, including an appreciable Hund's splitting of 1.25 eV. The magnetic form factor obtained from neutron scattering experiments is also well described by our calculations. Our study thus opens up a pathway for first-principles investigations of electronic and atomic structures and phase diagrams of cuprates and other complex materials.