94 citations · 225 across the 7 of their papers we have counts for
7 papers
Reply to Comment on "Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets"
Susi Lehtola, Lucas Visscher, Eberhard Engel
We reply to the Comment by Surjuse, Deng, Asadchev, and Valeev [arXiv:2603.16989] on our article "Efficient implementation of the superposition of atomic potentials initial guess f…
Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets
Susi Lehtola, Lucas Visscher, Eberhard Engel
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem.…
Random-phase-approximation-based correlation energy functionals: Benchmark results for atoms
Hong Jiang, Eberhard Engel
The random phase approximation (RPA) for the correlation energy functional of density functional theory has recently attracted renewed interest. Formulated in terms of the Kohn-Sha…
Time-dependent Density Functional calculation of e-H scattering
Meta van Faassen, Adam Wasserman, Eberhard Engel +2
Phase shifts for single-channel elastic electron-atom scattering are derived from time-dependent density functional theory. The H ion is placed in a spherical box, its discrete…
Spin-orbit interactions and spin-currents from an exact-exchange Kohn-Sham method
Stefan Rohra, Eberhard Engel, Andreas Goerling
An exact-exchange spin-current Kohn-Sham method to treat non-collinear spin, magnetic effects, currents, spin-currents, and spin-orbit interactions self-consistently on equal footi…
Exact-Exchange Kohn-Sham formalism applied to one-dimensional periodic electronic systems
Stefan Rohra, Eberhard Engel, Andreas Goerling
The Exact-Exchange (EXX) Kohn-Sham formalism, which treats exchange interactions exactly within density-functional theory, is applied to one-dimensional periodic systems. The under…