Gustavo E. Scuseria

Crystalline Ropes of Metallic Carbon Nanotubes

Fullerene single-wall nanotubes (SWNTs) were produced in yields of more than 70 percent by condensation of a laser-vaporized carbon-nickel-cobalt mixture at 1200°C. X-ray diffra...

The equilibrium geometry of C60 as predicted by second-order (MP2) perturbation theory

An efficient reformulation of the closed-shell coupled cluster single and double excitation (CCSD) equations

The closed-shell CCSD equations are reformulated in order to achieve superior computational efficiency. Using a spin adaptation scheme based on the unitary group approach (UGA),...

A new implementation of the full CCSDT model for molecular electronic structure

The closed-shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results

A single and double excitation coupled cluster (CCSD) method restricted to closed-shell single configuration reference functions is described in explicit detail. Some significan...

Hybrid functionals based on a screened Coulomb potential

Hybrid density functionals are very successful in describing a wide range of molecular properties accurately. In large molecules and solids, however, calculating the exact (Hart...

Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional

This work assesses the Heyd-Scuseria-Ernzerhof (HSE) screened Coulomb hybrid density functional for the prediction of lattice constants and band gaps using a set of 40 simple an...

Achieving Linear Scaling for the Electronic Quantum Coulomb Problem

The computation of the electron-electron Coulomb interaction is one of the limiting factors in ab initio electronic structure calculations. The computational requirements for ca...