All Outputs (4)

Kohn–Sham energy decomposition for molecules in a magnetic field (2018)
Journal Article

We study the total molecular electronic energy and its Kohn–Sham components within the framework of magnetic-field density-functional theory (BDFT), an alternative to current-dependent density-functional theory (CDFT) for molecules in the presence of... Read More about Kohn–Sham energy decomposition for molecules in a magnetic field.

Accelerating Kohn–Sham response theory using density fitting and the auxiliary-density-matrix method (2018)
Journal Article

An extension of the formulation of the atomic‐orbital‐based response theory of Larsen et al., JCP 113, 8909 (2000) is presented. This new framework has been implemented in LSDalton and allows for the use of Kohn‐Sham density‐functional theory with ap... Read More about Accelerating Kohn–Sham response theory using density fitting and the auxiliary-density-matrix method.

Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection (2018)
Journal Article

A Görling–Levy (GL)-based perturbation theory along the range-separated adiabatic connection is assessed for the calculation of electronic excitation energies. In comparison with the Rayleigh–Schrödinger (RS)-based perturbation theory this GL-based p... Read More about Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection.

Uniform magnetic fields in density-functional theory (2018)
Journal Article

We construct a density-functional formalism adapted to uniform external magnetic fields that is intermediate between conventional Density Functional Theory and Current-Density Functional Theory (CDFT). In the intermediate theory, which we term LDFT,... Read More about Uniform magnetic fields in density-functional theory.