In this work we get insight into the impact of reduced density matrix functionals on the quality of removal/addition energies obtained using the extended Koopmans' theorem (EKT). Within the reduced density matrix functional theory (RDMFT) the EKT approach reduces to a matrix diagonalization, whose ingredients are the one- and two-body reduced density matrices. A striking feature of the EKT within RDMFT is that it opens a band gap, although it is too large, in strongly correlated materials, which are a challenge for state-of-the-art methods such as $GW$ . Using the one-dimensional Hubbard model and the homogeneous electron gas as test cases, we find that (i) with exact or very accurate density matrices the EKT systematically overestimates the band gap in the Hubbard model and the bandwidth in the homogeneous electron gas and (ii) with approximate density matrices, instead, the EKT can benefit from error cancellation. In particular we test a new approximation which combines random-phase approximation screening with the power functional approximation to the two-body reduced density matrix introduced by Sharma et al. [Phys. Rev. B 78, 201103 (2008)]. An important feature of this approximation is that it reduces the EKT band gap in the studied models; it is hence a promising approximation for correcting the EKT band-gap overestimation in strongly correlated materials.In this work we get insight into the impact of reduced density matrix functionals on the quality of removal/addition energies obtained using the extended Koopmans' theorem (EKT). Within the reduced density matrix functional theory (RDMFT) the EKT approach reduces to a matrix diagonalization, whose ingredients are the one- and two-body reduced density matrices. A striking feature of the EKT within RDMFT is that it opens a band gap, although it is too large, in strongly correlated materials, which are a challenge for state-of-the-art methods such as $GW$. Using the one-dimensional Hubbard model and the homogeneous electron gas as test cases, we find that (i) with exact or very accurate density matrices the EKT systematically overestimates the band gap in the Hubbard model and the bandwidth in the homogeneous electron gas and (ii) with approximate density matrices, instead, the EKT can benefit from error cancellation. In particular we test a new approximation which combines random-phase approximation screening with the power functional approximation to the two-body reduced density matrix introduced by Sharma et al. [Phys. Rev. B 78, 201103 (2008)]. An important feature of this approximation is that it reduces the EKT band gap in the studied models; it is hence a promising approximation for correcting the EKT band-gap overestimation in strongly correlated materials.

arXiv:2202.04946Physical review. B./Physical review. BJun 16, 202219 citations

Surface effects in the unitary Fermi gas

Luca Salasnich, Francesco Ancilotto, Flavio Toigo

We study the extended Thomas-Fermi (ETF) density functional of the superfluid unitary Fermi gas. This functional includes a gradient term which is essential to describe accurately the surface effects of the system, in particular with a small number of atoms, where the Thomas-Fermi (local density) approximation fails. We find that our ETF functional gives density profiles which are in good agreement with recent Monte Carlo results and also with a more sophisticated superfluid density functional based on Bogoliubov-de Gennes equations. In addition, by using extended hydrodynamics equations of superfluids, we calculate the frequencies of collective surface oscillations of the unitary Fermi gas, showing that quadrupole and octupole modes strongly depend on the number of trapped atoms.We study the extended Thomas-Fermi (ETF) density functional of the superfluid unitary Fermi gas. This functional includes a gradient term which is essential to describe accurately the surface effects of the system, in particular with a small number of atoms, where the Thomas-Fermi (local density) approximation fails. We find that our ETF functional gives density profiles which are in good agreement with recent Monte Carlo results and also with a more sophisticated superfluid density functional based on Bogoliubov-de Gennes equations. In addition, by using extended hydrodynamics equations of superfluids, we calculate the frequencies of collective surface oscillations of the unitary Fermi gas, showing that quadrupole and octupole modes strongly depend on the number of trapped atoms.

arXiv:0909.2344Laser Physics LettersSep 24, 200919 citations

Density Matrices

Klaus Bartschat

Springer handbooksJan 1, 20230 citations

Extended Time-Dependent Density Functional Theory for Multibody Densities

Jiong-Hang Liang, Tian-Xing Hu, Dong Wu +2 more

Time-dependent density functional theory (TDDFT) is widely used for understanding and predicting properties and behaviors of matter. As one of the fundamental theorems in TDDFT, Van Leeuwen theorem [Phys. Rev. Lett. 82, 3863 (1999)PRLTAO0031-900710.1103/PhysRevLett.82.3863] guarantees how to construct a unique potential with the same one-body density evolution. Here we extend Van Leeuwen theorem by exploring truncation criteria in Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy. Our generalized theorem demonstrates the existence of a unique nonlocal potential to accurately reconstruct the multibody density evolution in binary interacting systems. Under nonstringent conditions, truncation of the BBGKY-hierarchy equations aligns with the behavior of multibody density evolution and maintains consistency in the reduced equations. Based on this theorem, we further construct a static many-body potential and extend the well-known Casida equation for multiple-excitation energy. The extended TDDFT provides an accurate and first-principles framework capable of describing the kinetic processes of correlated systems, including strongly coupled particle transport, multiple-excitation, and ionization processes.Time-dependent density functional theory (TDDFT) is widely used for understanding and predicting properties and behaviors of matter. As one of the fundamental theorems in TDDFT, Van Leeuwen theorem [Phys. Rev. Lett. 82, 3863 (1999)PRLTAO0031-900710.1103/PhysRevLett.82.3863] guarantees how to construct a unique potential with the same one-body density evolution. Here we extend Van Leeuwen theorem by exploring truncation criteria in Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy. Our generalized theorem demonstrates the existence of a unique nonlocal potential to accurately reconstruct the multibody density evolution in binary interacting systems. Under nonstringent conditions, truncation of the BBGKY-hierarchy equations aligns with the behavior of multibody density evolution and maintains consistency in the reduced equations. Based on this theorem, we further construct a static many-body potential and extend the well-known Casida equation for multiple-excitation energy. The extended TDDFT provides an accurate and first-principles framework capable of describing the kinetic processes of correlated systems, including strongly coupled particle transport, multiple-excitation, and ionization processes.

arXiv:2403.04458Physical Review LettersDec 23, 20241 citation

Density Matrices

K. T. Hecht

Graduate texts in contemporary physicsJan 1, 20000 citations

GW

. Using the one-dimensional Hubbard model and the homogeneous electron gas as test cases, we find that (i) with exact or very accurate density matrices the EKT systematically overestimates the band gap in the Hubbard model and the bandwidth in the homogeneous electron gas and (ii) with approximate density matrices, instead, the EKT can benefit from error cancellation. In particular we test a new approximation which combines random-phase approximation screening with the power functional approximation to the two-body reduced density matrix introduced by Sharma et al. [Phys. Rev. B 78, 201103 (2008)]. An important feature of this approximation is that it reduces the EKT band gap in the studied models; it is hence a promising approximation for correcting the EKT band-gap overestimation in strongly correlated materials.