Nicholas C. Handy

On the resolution of identity Coulomb energy approximation in density functional theory

Exact solution (within a double-zeta basis set) of the schrodinger electronic equation for water

Investigations using the Becke95 correlation functional

Exchange functionals and potentials

The commonly used exchange-correlation functionals of density functional theory and their potentials are examined numerically following the first such investigation by Perdew. T...

Reaction path Hamiltonian for polyatomic molecules

The reaction path on the potential energy surface of a polyatomic molecule is the steepest descent path (if mass-weighted Cartesian coordinates are used) connecting saddle point...

New generalized gradient approximation functionals

New generalized gradient approximation (GGA) functionals are reported, using the expansion form of A. D. Becke, J. Chem. Phys. 107, 8554 (1997), with 15 linear parameters. Our o...

Optimized Lieb-Oxford bound for the exchange-correlation energy

Using the ideas of Lieb and Oxford [Int. J. Quantum Chem. 19, 427 (19810], we show that the exchange-correlation energy, and indirect part of the Coulomb energy, are bounded fro...

On the adiabatic connection method, and scaling of electron–electron interactions in the Thomas–Fermi limit

In this paper we examine three aspects of electron–electron scaling: (i) the electron–electron repulsions are only scaled in Thomas–Fermi theory; (ii) the electron–electron repu...

Molecular polarisabilities - a comparison of density functional theory with standard ab initio methods