Mark E. Casida

发表

On the calculation of for electronic excitations in time-dependent density-functional theory

Hemanadhan Myneni, Mark E. Casida, M. E. Casida, 2017, Comput. Phys. Commun..

Assessment of Density-Functional Tight-Binding Ionization Potentials and Electron Affinities of Molecules of Interest for Organic Solar Cells Against First-Principles GW Calculations

Daniel Sánchez-Portal, Mark E. Casida, Ala Aldin M. H. M. Darghouth, 2015, Comput..

Dynamic polarizabilities and excitation spectra from a molecular implementation of time‐dependent density‐functional response theory: N2 as a case study

Dennis R. Salahub, Mark E. Casida, D. Salahub, 1996 .

Correlated optimized effective-potential treatment of the derivative discontinuity and of the highest occupied Kohn-Sham eigenvalue: A Janak-type theorem for the optimized effective-potential model

Mark E. Casida, M. E. Casida, 1999 .

Electron momentum spectroscopy of the valence orbitals of acetylene: Quantitative comparisons using near Hartree-Fock limit and correlated wavefunctions

Delano P. Chong, Mark E. Casida, Ernest R. Davidson, 1992 .

Excited-state spin-contamination in time-dependent density-functional theory for molecules with open-shell ground states

Mark E. Casida, M. E. Casida, A. Ipatov, 2009 .

Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold

Dennis R. Salahub, Mark E. Casida, D. Salahub, 1998 .

Kohn-Sham orbitals and orbital energies: fictitious constructs but good approximations all the same

Dennis R. Salahub, Mark E. Casida, Sebastien Hamel, 2002 .

Time-dependent density-functional theory for molecules and molecular solids

Mark E. Casida, M. E. Casida, 2009 .

Exchange-only optimized effective potential for molecules from resolution-of-the-identity techniques: Comparison with the local density approximation, with and without asymptotic correction

Dennis R. Salahub, Mark E. Casida, Sebastien Hamel, 2002 .

Generalization of the Kohn–Sham equations with constrained electron density formalism and its time‐dependent response theory formulation

Tomasz Adam Wesolowski, Mark E. Casida, T. Wesołowski, 2004 .

Time-Dependent Density Functional Response Theory of Molecular Systems: Theory, Computational Methods, and Functionals

Mark E. Casida, M. E. Casida, 1996 .

Assessment of the quality of orbital energies in resolution-of-the-identity Hartree–Fock calculations using deMon auxiliary basis sets

Dennis R. Salahub, Mark E. Casida, Sebastien Hamel, 2001 .

NUCLEAR MAGNETIC RESONANCE SHIELDING TENSORS CALCULATED WITH A SUM-OVER-STATES DENSITY FUNCTIONAL PERTURBATION THEORY

Dennis R. Salahub, Olga L. Malkina, Vladimir G. Malkin, 1994 .