In quantum materials, emergent functional properties resulting from strong correlations or
electronic topology offer opportunities for new applications. Over the past decade, ultrafast …

The last few decades have witnessed the extraordinary advances in theoretical and
experimental tools, which have enabled the manipulation and monitoring of ultrafast …

Topological materials are of interest to both fundamental science and advanced
technologies because topological states are robust with respect to perturbations and …

On the basis of real-time ab initio calculations, we study the nonperturbative interaction of
two-color laser pulses with Mg O crystal in the strong-field regime to generate isolated …

Optical control of structural and electronic properties of Weyl semimetals allows
development of switchable and dissipationless topological devices at the ultrafast scale. An …

Strain engineering is a versatile method to boost the carrier mobility of two-dimensional
materials-based electronics and optoelectronic devices. In addition, strain is ubiquitous …

The numerical atomic orbital (NAO) basis sets offer a computationally efficient option for
electronic structure calculations, as they require fewer basis functions compared with other …

Understanding photoexcitation dynamics in liquid water is of crucial significance for both
fundamental scientific exploration and technological applications. Despite the observations …

The past decades have witnessed the success of ground‐state density functional theory
capturing static electronic properties of various materials. However, for time dependent …

Based on the time-dependent density functional theory, we theoretically investigate the
influence of mechanical strains on the high-order harmonic generation (HHG) in the …