To fill the gap between accurate (and expensive) ab initio calculations and efficient atomistic
simulations based on empirical interatomic potentials, a new class of descriptions of atomic …

Orbital‐free density functional theory (OFDFT) stands out as a many‐body electronic
structure approach with a low computational cost that scales linearly with system size …

The efficient implementation of electronic structure methods is essential for first principles
modeling of molecules and solids. We present here a particularly efficient common …

Linear-scaling methods, or methods, have computational and memory requirements which
scale linearly with the number of atoms in the system, N, in contrast to standard approaches …

Simulating electronic behavior in materials and devices with realistic large system sizes
remains a formidable task within the ab initio framework due to its computational intensity …

Hybrid density functional calculations are essential for accurate description of electronic
structure, yet their widespread use is restricted by the substantial computational cost. Here …

The calculation of electron–phonon couplings (EPCs) is essential for understanding various
fundamental physical properties, including electrical transport, optical and superconducting …

With their celebrated structural and chemical flexibility, perovskite oxides have served as a
highly adaptable material platform for exploring emergent phenomena arising from the …

Solute segregation at the interface between the aluminum (Al) matrix and the Ω (Al 2 Cu)
phase decreases the interfacial energy, impedes the coarsening of precipitates, and …

We present a first-principles computer code package (ABACUS) that is based on density
functional theory and numerical atomic basis sets. Theoretical foundations and numerical …