N
Nicholas C. Handy
Researcher at University of Cambridge
Publications - 381
Citations - 42012
Nicholas C. Handy is an academic researcher from University of Cambridge. The author has contributed to research in topics: Density functional theory & Ab initio. The author has an hindex of 88, co-authored 381 publications receiving 38904 citations. Previous affiliations of Nicholas C. Handy include University of California, Berkeley.
Papers
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A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
TL;DR: In this article, a new hybrid exchange-correlation functional named CAM-B3LYP is proposed, which combines the hybrid qualities of B3LYP and the long-range correction presented by Tawada et al.
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Left-right correlation energy
Nicholas C. Handy,Aron J. Cohen +1 more
TL;DR: In this article, a local exchange functional called OPTX was proposed to approximate the Hartree-Fock (HF) energies of the 18 first and second row atoms. But it was shown that neither δ p or t = Σ δ i |2 improves the fit to these atomic energies.
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Development and assessment of new exchange-correlation functionals
TL;DR: In this article, the generalized gradient approximation (GGA) exchange-correlation energy function was developed using a least-squares procedure involving numerical exchange correlation potentials and experimental energetics and nuclear gradients.
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Reaction path Hamiltonian for polyatomic molecules
TL;DR: In this paper, the authors derived the classical Hamiltonian of a polyatomic system in terms of these coordinates and their conjugate momenta for the general case of an N atom system with a given nonzero value of the total angular momentum.
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Improving virtual Kohn-Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
David J. Tozer,Nicholas C. Handy +1 more
TL;DR: In this article, a self-consistent Kohn-sham algorithm is proposed to correct the asymptotic deficiency in the potentials of conventional exchange-correlation functionals.