Roberto Car

TL;DR: In this article, the ground state of the 1D and 2D (square lattice) finite-size Hubbard model is investigated for variable filling using a novel quantum simulation method, and the results show that the 2D antiferromagnetic order is initially destroyed.

TL;DR: An extension of the staging path integral molecular dynamics method is presented, which is then employed to calculate the proton momentum distributions of water in the solid, liquid, and supercritical phases, utilizing a flexible, single point charge empirical force field to model the system's interactions.

TL;DR: This work utilizes recently developed open path integral Car-Parrinello molecular dynamics methodology in order to study the momentum distribution in phases of high pressure ice and finds that the symmetric hydrogen bonded phase possesses a narrowed momentum distribution as compared with a covalently bonded phase, in agreement with recent experimental findings.

TL;DR: In this paper, a deep neural network was used to describe the dielectric response of insulators in terms of the infrared absorption spectrum of liquid water at standard conditions, and the evolution of the spectrum of crystalline ice undergoing a pressure-induced structural transformation from molecular ice VII to ionic ice X.

TL;DR: It is found that water forms a stable bilayer of intact molecules with ice-like dynamics and enhanced dipole moment and polarizability on the anatase surface and the orientational order and H-bond environment of interfacial water are reflected in the computed sum frequency generation (SFG) spectrum.