499 citations · 1.4k across the 25 of their papers we have counts for
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Listen! It's a phase transition. The sound of a shape-memory alloy
Carlo Andrea Rozzi, Annamaria Lisotti, Guido Goldoni +1
Shape-memory alloys exhibit a solid-to-solid phase transition that involves a temperature-driven rearrangement of their crystal structure and is responsible for their remarkable pr…
Density-functional approach to the band gaps of finite and periodic two-dimensional systems
Alberto Guandalini, Alice Ruini, Esa Räsänen +2
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computati…
Understanding real-time time-dependent density-functional theory simulations of ultrafast laser-induced dynamics in organic molecules
Jannis Krumland, Ana M. Valencia, Stefano Pittalis +2
Real-time time-dependent density functional theory, in conjunction with the Ehrenfest molecular dynamics scheme, is becoming a popular methodology to investigate ultrafast phenomen…
Bonds, lone pairs, and shells probed by means of on-top dynamical correlations
Stefano Pittalis, Daniele Varsano, Alain Delgado +1
The Electron Localization Function (ELF) by Becke and Edgecombe [J. Chem. Phys. {\bf 92}, 5397 (1990)] is routinely adopted as a descriptor of atomic shells and covalent bonds. Sin…
Same-spin dynamical correlation effects on the electron localization
Stefano Pittalis, Alain Delgado, Carlo Andrea Rozzi
The Electron Localization Function (ELF) -- as proposed originally by Becke and Edgecombe -- has been widely adopted as a descriptor of atomic shells and covalent bonds. The ELF ta…
Modeling solvation effects in real-space and real-time within Density Functional Approaches
Alain Delgado, Stefano Corni, Stefano Pittalis +1
The Polarizable Continuum Model (PCM) can be used in conjunction with Density Functional Theory (DFT) and its time-dependent extension (TDDFT) to simulate the electronic and optica…