TY - JOUR
T1 - Exchange kernel fxh (q,ω) of electron liquid from the variational principle of McLachlan
AU - Nazarov, Vladimir U.
AU - Silkin, Vyacheslav M.
N1 - Publisher Copyright:
© 2024 American Physical Society.
PY - 2024/9/1
Y1 - 2024/9/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85205425546&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.110.104310
DO - 10.1103/PhysRevB.110.104310
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AN - SCOPUS:85205425546
SN - 2469-9950
VL - 110
JO - Physical Review B
JF - Physical Review B
IS - 10
M1 - 104310
ER -