Heterogeneous electrocatalysis lies at the center of various technologies that could help
enable a sustainable future. However, its complexity makes it challenging to accurately and …

Over the past two decades, following the early developments on maximally localized
Wannier functions, an ecosystem of electronic-structure simulation techniques and software …

Recently, honeycomb cobaltates with 3 d 7 were proposed to display Kitaev physics despite
weak spin-orbit coupling. However, other theoretical and experimental works found leading …

Magnetic van der Waals (vdW) materials have opened new frontiers for realizing novel many-
body phenomena. Recently NiPS3 has received intense interest since it hosts an excitonic …

Understanding quantum materials—solids in which interactions among constituent electrons
yield a great variety of novel emergent quantum phenomena—is a forefront challenge in …

The discovery of superconductivity in square-planar low valence nickelates has ignited a
vigorous debate regarding their essential electronic properties: Do these materials have …

Local three-and four-point correlators yield important insight into strongly correlated systems
and have many applications. However, the nonperturbative, accurate computation of …

The sustained interest in investigating magnetism in the 2D limit of insulating
antiferromagnets is driven by the possibilities of discovering, or engineering, novel magnetic …

Spinons are well known as the elementary excitations of one-dimensional antiferromagnetic
chains, but means to realize spinons in higher dimensions is the subject of intense research …

To fully capitalize on the potential and versatility of resonant inelastic x-ray scattering (RIXS),
it is essential to develop the capability to interpret different RIXS contributions through …