Perturbation calculation of the uniform electron gas with a transcorrelated Hamiltonian

被引:4
|
作者
Luo, Hongjun [1 ]
Alavi, Ali [1 ,2 ]
机构
[1] Max Planck Inst Solid State Res, Heisenbergstr 1, D-70569 Stuttgart, Germany
[2] Univ Cambridge, Dept Chem, Lensfield Rd, Cambridge CB2 1EW, England
来源
JOURNAL OF CHEMICAL PHYSICS | 2022年 / 157卷 / 07期
关键词
QUANTUM MONTE-CARLO; WAVE-FUNCTIONS; COLLECTIVE DESCRIPTION; GROUND-STATE; ENERGIES; LIH;
D O I
10.1063/5.0101776
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
With a transcorrelated Hamiltonian, we perform a many body perturbation calculation on the uniform electron gas in the high density regime. By using a correlation factor optimized for a single determinant Jastrow ansatz, the second order correlation energy is calculated as 1-ln2/pi 2ln(r(s))-0.05075. This already reproduces the exact logarithmic term of the random phase approximation (RPA) result, while the constant term is roughly 7% larger than the RPA one. The close agreement with the RPA method demonstrates that the transcorrelated method offers a viable and potentially efficient method for treating metallic systems. (C) 2022 Author(s).
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页数:10
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