Density Functional Theory (DFT) has emerged as a pivotal tool in quantum mechanical simulations for investigating the electronic structure of matter, offering a balance between computational ...

We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as ...

Monte Carlo track structure codes provide valuable information for understanding radiation effects down to the DNA level, where experimental measurements are most difficult or unavailable. It is well ...

For the first time, a team at BESSY II has succeeded in demonstrating the one-dimensional electronic properties of a material ...

Graphene and its molecular fragments, known as nanographenes, are key materials for next-generation organic electronics due ...

BUFFALO, N.Y. — Scientists from the University at Buffalo and the Department of Energy’s Lawrence Berkeley National Laboratory have discovered “berkelocene,” the first organometallic molecule to be ...