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Photoemission spectra from the Extended Koopman's Theorem, revisited

Autor: Di Sabatino, S., Koskelo, J., Prodhon, J., Berger, J. A., Caffarel, M., Romaniello, P.

The Extended Koopman's Theorem (EKT) provides a straightforward way to compute charged excitations from any level of theory. In this work we make the link with the many-body effective energy theory (MEET) that we derived to calculate the spectral fun

Externí odkaz: http://arxiv.org/abs/2108.06534

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Accurate nonrelativistic ground-state energies of 3d transition metal atoms

Autor: Scemama, A., Applencourt, T., Giner, E., Caffarel, M.

Publikováno v: J. Chem. Phys. 141, 244110 (2014)

We present accurate nonrelativistic ground-state energies of the transition metal atoms of the 3d series calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC). Selected multi-determinantal expansions obtained with the CIPSI method (Configuration

Externí odkaz: http://arxiv.org/abs/1409.3671

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Dynamical Symmetry Enlargement Versus Spin-Charge Decoupling in the One-Dimensional SU(4) Hubbard Model

Autor: Assaraf, R., Azaria, P., Boulat, E., Caffarel, M., Lecheminant, P.

We investigate dynamical symmetry enlargement in the half-filled SU(4) Hubbard chain using non-perturbative renormalization group and Quantum Monte Carlo techniques. A spectral gap is shown to open for arbitrary Coulombic repulsion $U$. At weak coupl

Externí odkaz: http://arxiv.org/abs/cond-mat/0310090

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