Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory

By D. Tozer. 2003

484 citations recorded by the source corpus.

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

View Paper: https://www.semanticscholar.org/paper/fc5c72195be0675cd1a23cf5bbe119b04870f6b4

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. Ester Livshits
2. Ulrike Salzner
3. Roi Baer
4. Stephan Kümmel
5. Leeor Kronik
6. J. Kolorenč
7. Lubos Mitas

In Electrochemistry

1. Roi Baer
2. Leeor Kronik
3. Stephan Kümmel

In Physical and Theoretical Chemistry

1. Ester Livshits
2. Ulrike Salzner
3. Roi Baer
4. Leeor Kronik
5. Stephan Kümmel

Citations in the corpus

• Orbital-dependent density functionals: Theory and applications (2008, background): “This makes an accurate description of long-range charge transfer states with the LDA or GGA problematic Tozer, 2003; Dreuw and Head-Gordon, 2004; Neugebauer et al., 2006; and see comments at the end of Sec.”
• Tuned range-separated hybrids in density functional theory. (2010, background): “Then set IP k = IP 1 + ν k − 1, (k = 2, 3, . . . ), where ν k is the cation k-th excitation energy, calculated with TDDFT (or time-dependent HF).”