The generalized Douglas–Kroll transformation

By A. Wolf, Markus Reiher, Bernd A. Hess. 2002

640 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/f70920d61a1bec9f5b7e5f9096c95b717c2e55f0

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Konrad Patkowski
2. E. Hohenstein
3. L. Burns
4. Edward F. Valeev
5. Susi Lehtola
6. Robert M. Parrish
7. Holger Kruse

In Physical and Theoretical Chemistry

1. E. Hohenstein
2. L. Burns
3. Susi Lehtola
4. Holger Kruse
5. Konrad Patkowski

Citations in the corpus

• Psi4 1.4: Open-source software for high-throughput quantum chemistry. (2020, methodology): “Psi4 can perform electronic structure computations with scalar relativistic corrections either by calling the external DKH library for up to fourth-order Douglas-Kroll-Hess (DKH) 80,81 or by utilizing the the exact-two-component (X2C) 82–92 approach to supplement the one-electron Hamiltonian of a no”
• Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability (2017, background): “12,13 • Integrals: P SI 4 is unusual in that it supports multiple electron repulstion integral (ERI) libraries.”