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 …

The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …

The use of supervised machine learning to develop fast and accurate interatomic potential
models is transforming molecular and materials research by greatly accelerating atomic …

Python‐based simulations of chemistry framework (PySCF) is a general‐purpose electronic
structure platform designed from the ground up to emphasize code simplicity, so as to …

We introduce the 2D counterpart of layered black phosphorus, which we call phosphorene,
as an unexplored p-type semiconducting material. Same as graphene and MoS2, single …

We investigate a previously unknown phase of phosphorus that shares its layered structure
and high stability with the black phosphorus allotrope. We find the in-plane hexagonal …

Based on ab initio density functional calculations, we propose γ-P and δ-P as two additional
stable structural phases of layered phosphorus besides the layered α-P (black) and β-P …

Hybrid organic–inorganic halide perovskites are under intense investigations because of
their astounding physical properties and promises for optoelectronics. Lead bromide and …

The van der Waals density functional (vdW-DF) of M. Dion [Phys. Rev. Lett. 92, 246401
(2004)] PRLTAO 0031-9007 10.1103/PhysRevLett. 92.246401 is a promising approach for …

We use symmetry analysis, density functional theory calculations, and k· p modeling to
scrutinize Rashba and Dresselhaus effects in hybrid organic–inorganic halide perovskites …