Carbon allotropes have contributed to all aspects of people's lives throughout human
history. As emerging carbon-based low-dimensional materials, graphyne family members …

Practical challenges in simulating quantum systems on classical computers have been
widely recognized in the quantum physics and quantum chemistry communities over the …

Hybrid perovskite semiconductor materials are predicted to lock chirality into place and
encode asymmetry into their electronic states, while softness of their crystal lattice …

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 …

We present the new homologous series (C (NH2) 3)(CH3NH3) n Pb n I3 n+ 1 (n= 1, 2, 3) of
layered 2D perovskites. Structural characterization by single-crystal X-ray diffraction reveals …

This paper introduces an active learning approach to the fitting of machine learning
interatomic potentials. Our approach is based on the D-optimality criterion for selecting …

The band structure of single-layer black phosphorus and the effect of strain are predicted
using density functional theory and tight-binding models. Having determined the localized …

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

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

The ability to exfoliate layered materials down to the single layer limit has presented the
opportunity to understand how a gradual reduction in dimensionality affects the properties of …