Steven G. Louie

Electronic Properties, Junctions, and Defects of Carbon Nanotubes

Variational Quantum Monte Carlo Nonlocal Pseudopotential Approach to Solids: Cohesive and Structural Properties of Diamond

A new method of calculating total energies of solids which uses nonlocal pseudopotentials in conjunction with the variational quantum Monte Carlo approach is presented. By use o...

Nonlinear ionic pseudopotentials in spin-density-functional calculations

A new method for generating and using first-principles pseudopotentials is developed to treat explicitly the nonlinear exchange and correlation interaction between the core and ...

Use of gradient-corrected functionals in total-energy calculations for solids

We have used two gradient-corrected exchange-correlation functionals to compute the lattice constant, bulk modulus, and cohesive energy for the simple metal Al, the sp-bonded se...

Controlling inelastic light scattering quantum pathways in graphene

Probing excitonic dark states in single-layer tungsten disulphide

Pure Carbon Nanoscale Devices: Nanotube Heterojunctions

Introduction of pentagon-heptagon pair defects into the hexagonal network of a single carbon nanotube can change the helicity of the tube and alter its electronic structure. Usi...