Abstract
By minimizing, in the L2 norm, the difference between the left- and the right-hand sides of the time-dependent Schrödinger equation, the variational principle of McLachlan (McLVP) [A. McLachlan, Mol. Phys. 8, 39 (1964)0026-897610.1080/00268976400100041] provides a powerful tool for the generation of equations of motion. If the trial wave function is the Slater determinant, McLVP produces a temporally and spatially nonlocal exchange potential [V. U. Nazarov, Phys. Rev. B 87, 165125 (2013)10.1103/PhysRevB.87.165125]. We study the performance of the corresponding wave-vector and frequency-dependent exchange kernel fxh(q,ω) of the homogeneous electron liquid. While the McLVP-based fxh(q,ω) lacks correlations by construction, we find that it accurately accounts for exchange, reproducing features in the quantum Monte Carlo data, which the known constraint-based kernels miss. We argue that the complementary use of the McLVP- and the constraint-based exchange-correlation kernels will enhance the performance of the linear-response time-dependent density functional theory of the electron liquid.
Original language | English |
---|---|
Article number | 104310 |
Journal | Physical Review B |
Volume | 110 |
Issue number | 10 |
DOIs | |
State | Published - 1 Sep 2024 |
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics