Simulating electronic behavior in materials and devices with realistic large system sizes
remains a formidable task within the ab initio framework due to its computational intensity …

A revolutionary transformation in biomedical imaging is unfolding with the advent of
aggregation-induced emission luminogens (AIEgens). These cutting-edge molecules not …

Simulating electronic behavior in materials and devices with realistic large system sizes
remains a formidable task within the $ ab $$ initio $ framework. We propose DeePTB, an …

Finite-temperature calculations are relevant for rationalizing material properties, yet they are
computationally expensive because large system sizes or long simulation times are typically …

The quantum spin liquid as a natural ground state of the Kitaev model has led to a quest for
new materials candidates hosting Kitaev physics. Yet, there are very few material candidates …

In the quest for exotic phases of matter due to the interplay of various interactions, iridates
hosting a spin-orbit entangled j eff= 1/2 ground state have been in the spotlight in recent …

Searching for controllable topological state by means of external stimuli in 2D material‐
based van der Waals (vdW) heterostructures is currently an active field for both the …

In this computational study, we explore a viable route to access the Kitaev-Quantum Spin
Liquid (QSL) state in recently synthesized monolayer of a so-called spin-orbit assisted Mott …

In this computational study, we explore a viable route to access the Kitaev-quantum spin
liquid (QSL) state in a recently synthesized monolayer of a so-called spin-orbit assisted Mott …