Nonlinear optics is essential for many recent photonic technologies. Here, a novel multi‐
scale approach is introduced to simulate the nonlinear optical response of molecular …

We studied the nonlinear response of a dimer composed of two identical Mie-resonant
dielectric nanoparticles illuminated normally by a circularly polarized light. We developed a …

The recent fabrication advances in nanoscience and molecular materials point toward a new
era where material properties are tailored in silico for target applications. To fully realize this …

Electronic circular dichroism is an important optical phenomenon offering insights into chiral
molecular materials. On the other hand, metal–organic frameworks (MOFs) are a novel …

The accurate and efficient computation of the electromagnetic response of objects made
from artificial materials is crucial for designing photonic functionalities and interpreting …

Predicting the optical response of macroscopic arrangements of individual scatterers is a
computational challenge because the problem involves length scales across multiple orders …

Excited-state calculations in finite magnetic fields are presented in the framework of spin-
noncollinear linear-response time-dependent density functional theory. To ensure gauge …

The GW approximation and the Bethe–Salpeter equation have been implemented into the
Turbomole program package for computations of molecular systems in a strong, finite …

Understanding the impact of the relativistic motion of a chiral molecule on its optical
response is a prime challenge for fundamental science, but it also has a direct practical …

The chirality of an object can be studied by measuring the circular dichroism, that is, the
difference in absorption of light with different helicity. The chiral optical response of an …