In this paper a state-of-the-art version of the nucleon-pair approximation to the nuclear shell
model is suggested. The configuration space is constructed by stepwise coupling collective …

The multicomponent oxide solid solution is a versatile platform to tune the delicate balance
between competing spin, charge, orbital, and lattice degrees of freedom for materials design …

The determination of atomic structures in surface reconstructions has typically relied on
structural models derived from intuition and domain knowledge. Evolutionary algorithms …

Quantum effects of lattice vibration play a major role in many physical properties of
condensed-matter systems, including thermal properties, such as specific heat, structural …

As an electromechanical coupling between strain gradients and polarization, flexoelectricity
is largely enhanced at the nanoscale. However, directly observing the evolution of …

Recent research has highlighted the potential of ferroelectricity in van der Waals bilayers in
providing an unconventional route for improving device performance. Understanding the …

Understanding various macroscopic pressure-volume-temperature properties of materials
on the atomistic level has always been an ambition for physicists and material scientists …

Ferroelastic twin walls in nonpolar materials can give rise to a spontaneous polarization due
to symmetry breaking. Nevertheless, the bistable polarity of twin walls and its reversal have …

Using the ab initio-based training database, we trained the potential function for ammonium
iodide (NH 4 I) based on a deep neural network-based model. On the basis of this potential …

Abstract Machine learning emerges to accelerate first-principles calculations in materials
discovery and property prediction, but developing high-accuracy prediction models requires …