cp2k has become a versatile open‐source tool for the simulation of complex systems on the
nanometer scale. It allows for sampling and exploring potential energy surfaces that can be …

The global demand for data storage and processing has increased exponentially in recent
decades. To respond to this demand, research efforts have been devoted to the …

Single-atom Fe-NC catalysts has attracted widespread attentions in the oxygen reduction
reaction (ORR). However, the origin of ORR activity on Fe-NC catalysts is still unclear, which …

Benefiting from high energy density (2,600 Wh kg− 1) and low cost, lithium–sulfur (Li–S)
batteries are considered promising candidates for advanced energy-storage systems …

CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …

The accurate description of chemical processes often requires the use of computationally
demanding methods like density-functional theory (DFT), making long simulations of large …

Operation speed is a key challenge in phase-change random-access memory (PCRAM)
technology, especially for achieving subnanosecond high-speed cache memory …

Atomic‐scale modeling and understanding of materials have made remarkable progress,
but they are still fundamentally limited by the large computational cost of explicit electronic …

We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid
and amorphous elemental carbon. Based on a machine learning representation of the …

Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …