Inverse Kohn–Sham density functional theory: progress and challenges
Y Shi, A Wasserman - The journal of physical chemistry letters, 2021 - ACS Publications
Inverse Kohn–Sham (iKS) methods are needed to fully understand the one-to-one mapping
between densities and potentials on which density functional theory is based. They can …
between densities and potentials on which density functional theory is based. They can …
[HTML][HTML] Hole–hole Tamm–Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation
The study of photochemical reaction dynamics requires accurate as well as computationally
efficient electronic structure methods for the ground and excited states. While time …
efficient electronic structure methods for the ground and excited states. While time …
What Is the Accuracy Limit of Adiabatic Linear-Response TDDFT Using Exact Exchange–Correlation Potentials and Approximate Kernels?
Calculation of vertical excitation energies by the adiabatic linear-response time-dependent
density-functional theory (TDDFT) requires static Kohn–Sham potentials and exchange …
density-functional theory (TDDFT) requires static Kohn–Sham potentials and exchange …
Single, double electronic excitations and exciton effective conjugation lengths in π-conjugated systems
The 21Ag and 11Bu excited states of two prototypical π-conjugated compounds,
polyacetylene and polydiacetylene, are investigated with the recently developed particle …
polyacetylene and polydiacetylene, are investigated with the recently developed particle …
[PDF][PDF] Quantum Chemistry: from Theory to Application
Y Jin - Chemistry) David N. Beratan and Weitao Yang …, 2019 - dukespace.lib.duke.edu
Hartree-Fock (HF) theory is one of the fundamental theories in electronic structure
calculations. It can provide the basic description of the system, however, as the zeroth order …
calculations. It can provide the basic description of the system, however, as the zeroth order …