Showing papers by "Roberto Car published in 1988"
204 citations
TL;DR: The ground state geometries of sulfur clusters S2 to S13 have been calculated using a parameter free density functional (DF) method, combined with molecular dynamics (MD) and simulated annealing techniques.
Abstract: The ground state geometries of sulfur clusters S2 to S13 have been calculated using a parameter‐free density functional (DF) method, combined with molecular dynamics (MD) and simulated annealing techniques. The results are in good agreement with available experimental data, and should provide reliable predictions where detailed measurements are lacking (n=3,4,5,9). The bonding trends are discussed in detail. The MD‐DF approach is particularly valuable in larger clusters, where there are many local energy minima with comparable energies.
185 citations
70 citations
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.
Abstract: The ground state of the 1D and of the 2D (square lattice) finite-size Hubbard model is investigated for variable filling using a novel quantum simulation method. We have studied up to 256 sites for both 1D and 2D. Away from half filling the 2D antiferromagnetic order is initially destroyed, albeit without any clear sign of a Fermi liquid behaviour. A metallic jump in n(k) appears only very far from half filling. In the 1D case, by contrast, a Fermi liquid-like jump in n(k) is obtained even very close to half filling.
70 citations
TL;DR: In this paper, the structural and electronic properties of liquid arsenic are calculated using density-functional quantum theory to calculate forces and trajectories of atoms, and a semiconducting gap of 0.4 eV and a coordination number of 2.8 are found.
Abstract: The structural and electronic properties of liquid arsenic are calculated using density-functional quantum theory to calculate forces and trajectories of atoms. A semiconducting gap of 0.4 eV is found, and a coordination number of 2.8, close to the experimental values of 0.5 eV and 3. Our results support the existence of a Peierls-type distortion in liquid arsenic.