P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …

A review of the present status, recent enhancements, and applicability of the S iesta program
is presented. Since its debut in the mid-1990s, S iesta's flexibility, efficiency, and free …

Magic-angle (θ= 1.0 5°) twisted bilayer graphene (MATBG) has shown two seemingly
contradictory characters: the localization and quantum-dot-like behavior in STM …

The newly discovered Ruddlesden-Popper bilayer La 3 Ni 2 O 7 reaches a remarkable
superconducting transition temperature T c≈ 80 K under a pressure of above 14 GPa. Here …

The tunnelling electric current passing through a magnetic tunnel junction (MTJ) is strongly
dependent on the relative orientation of magnetizations in ferromagnetic electrodes …

Q uantum ESPRESSO is an open-source distribution of computer codes for quantum-
mechanical materials modeling, based on density-functional theory, pseudopotentials, and …

The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …

The newly discovered nickelate superconductors so far only exist in epitaxial thin films
synthesized by a topotactic reaction with metal hydrides. This method changes the …

We demonstrate the emergence of a pronounced thermal transport in the recently
discovered class of magnetic materials—altermagnets. From symmetry arguments and first …

Topological quantum chemistry and symmetry-based indicators have facilitated large-scale
searches for materials with topological properties at the Fermi energy (EF). We report the …