Locality and Linear-Scaling O(N) Methods

TL;DR: In this paper, the authors developed the theory and practical expressions for the full quantum-mechanical distribution of the intrinsic macroscopic polarization of an insulator in terms of the ground state wave function.

TL;DR: In this paper, the wave properties of the electrons from the external orbitals of the atoms and its diffraction patterns through the lattice structure of the material have been used to explain the band structure of metals, semiconductor and insulators.

TL;DR: In this paper, a local energy density scrE(r) is defined, which is a sum of kinetic, Maxwell, exchange-correlation, and other contributions that depend on the external potential.

TL;DR: The dissociation of water under pressure is investigated with a series of ab initio molecular dynamics simulations at thermodynamic conditions close to those obtained in shock wave experiments, finding that molecular dissociation occurs via a bimolecular process similar to ambient conditions, leading to the formation of short-lived hydronium ions.

TL;DR: In this article, a lattice calculation of the relevant Euclidean correlators in the gluon plasma, based on a recent formulation of the problem in heavy-quark effective field theory (HQET), was presented.

TL;DR: It is concluded that electrostatic interactions between the charged building blocks of polar semiconductor surfaces play an important role in determining the equilibrium structure of the GaAs(001) surface.

TL;DR: In this paper, the melting point of diamond at pressures of around 10 million atm was measured and it was shown that at high pressures and temperatures about 50,000 K, diamond melts to form an unexpectedly complex, polymer-like fluid phase.