New approach improves accuracy of quantum chemistry simulations using machine learning

A new trick for modeling molecules with quantum accuracy takes a step toward revealing the equation at the center of a ...

First-principles simulations reveal quantum entanglement in molecular polariton dynamics

This is what fun looks like for a particular set of theoretical chemists driven to solve extremely difficult problems: ...
Kaleido Scope

On Improving Density Functional Theory Predictions for Rare-Earth Materials

INTRODUCTION: Density functional theory (DFT) is a widely used method for calculating the electronic properties of materials. The method is based on the idea of approximating the many-electron wave ...
EurekAlert!

Density functional theory took a wrong turn recently

The paper explores in detail the intricate relationship between the results of the quantum-chemical calculations and the approximations they rely upon. When chemists want (or need) to include some ...

Machine learning and quantum chemistry unite to simulate catalyst dynamics

Catalysts play an indispensable role in modern manufacturing. More than 80% of all manufactured products, from ...
AZOM

Density Functional Theory Applied to Optoelectronical Properties of Graphene

Due to its high electron mobilities at ambient temperature and peculiar electronic behaviors like the quantum hall effect, which imitates massless transportation and results in high superconductivity, ...
EurekAlert!

Tuning "tension" in nanowires: Researchers boost CO2-to-fuel conversion efficiency fivefold

Chinese scientists have significantly improved the efficiency of converting carbon dioxide (CO2) into fuel using sunlight. By ...
Science Daily

Lottery luck in the light of physics: Researchers present theory on the dynamics of many-particle systems

Power functional theory is a new approach that makes it possible to describe precisely the dynamics of many-particle systems over time. Physicists at the University of Bayreuth are among the ...