Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic applications. Yet, only a few dozen 2D materials have been ...
The conduction of heat in two dimensions displays a wealth of fascinating phenomena of key relevance to the scientific understanding and technological applications of graphene a...
A comparison of DFT methods Density functional theory (DFT) is now routinely used for simulating material properties. Many software packages are available, which makes it challe...
We discuss a method for determining the optimally localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ''generalized Wa...
We present a method for obtaining well-localized Wannier-like functions (WF's) for energy bands that are attached to or mixed with other bands. The present scheme removes the li...
QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseu...
Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history...
We introduce a new method to compute the optical absorption spectra of complex molecular systems in solution, based on the Liouville approach to time-dependent density-functiona...
h-index: Number of publications with at least h citations each.