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Register a new userHydrogen molecule spectrum by many-body GW and Bethe-Salpeter equation
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We check the ab initio GW approximation and Bethe-Salpeter equation (BSE) many-body methodology against the exact solution benchmark of the hydrogen molecule H$_2$ ground state and excitation spectrum, and in comparison with the configuration interaction (CI) and time-dependent Hartree-Fock methods. The comparison is made on all the states we could unambiguously identify from the excitonic wave functions symmetry. At the equilibrium distance $R = 1.4 , a_0$, the GW+BSE energy levels are in good agreement with the exact results, with an accuracy of 0.1~0.2 eV. GW+BSE potential-energy curves are also in good agreement with the CI and the exact result up to $2.3 , a_0$. The solution no longer exists beyond $3.0 , a_0$ for triplets ($4.3 , a_0$ for singlets) due to instability of the ground state. We tried to improve the GW reference ground state by a renormalized random-phase approximation (r-RPA), but this did not solve the problem.
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Helium atom is the simplest many-body electronic system provided by nature. The exact solution to the Schrodinger equation is known for helium ground and excited states, and represents a workbench for any many-body methodology. Here, we check the ab initio many-body GW approximation and Bethe-Salpeter equation (BSE) against the exact solution for helium. Starting from Hartree-Fock, we show that GW and BSE yield impressively accurate results on excitation energies and oscillator strength, systematically improving time-dependent Hartree-Fock. These findings suggest that the accuracy of BSE and GW approximations is not significantly limited by self-interaction and self-screening problems even in this few electron limit. We further discuss our results in comparison to those obtained by time-dependent density-functional theory.
Since the 30s the interatomic potential of the beryllium dimer Be$_2$ has been both an experimental and a theoretical challenge. Calculating the ground-state correlation energy of Be$_2$ along its dissociation path is a difficult problem for theory. We present ab initio many-body perturbation theory calculations of the Be$_2$ interatomic potential using the GW approximation and the Bethe-Salpeter equation (BSE). The ground-state correlation energy is calculated by the trace formula with checks against the adiabatic-connection fluctuation-dissipation theorem formula. We show that inclusion of GW corrections already improves the energy even at the level of the random-phase approximation. At the level of the BSE on top of the GW approximation, our calculation is in surprising agreement with the most accurate theories and with experiment. It even reproduces an experimentally observed flattening of the interatomic potential due to a delicate correlations balance from a competition between covalent and van der Waals bonding.
We study the possible bound states of the $D_1D$ system in the Bethe-Salpeter (BS) formalism in the ladder and instantaneous approximations. By solving the BS equation numerically with the kernel containing one-particle exchange diagrams and introducing three different form factors (monopole, dipole, and exponential form factors) at the vertices, we investigate whether the isoscalar and isovector $D_1D$ bound states may exist, respectively. We find that $Y(4260)$ could be accommodated as a $D_1D$ molecule, whereas the interpretation of $Z_2^+(4250)$ as a $D_1D$ molecule is disfavored. The bottom analog of $Y(4260)$ may exist but that of $Z_2^+(4250)$ does not.
We present a hybrid approach for GW/Bethe-Salpeter Equation (BSE) calculations of core excitation spectra, including x-ray absorption (XAS), electron energy loss spectra (EELS), and non-resonant inelastic x-ray scattering (NRIXS). The method is based on {it ab initio} wavefunctions from the plane-wave pseudopotential code ABINIT; atomic core-level states and projector augmented wave (PAW) transition matrix elements; the NIST core-level BSE solver; and a many-pole GW self-energy model to account for final-state broadening and self-energy shifts. Multiplet effects are also accounted for. The approach is implemented using an interface dubbed OCEAN (Obtaining Core Excitations using ABINIT and NBSE). To demonstrate the utility of the code we present results for the K-edges in LiF as probed by XAS and NRIXS, the K-edges of KCl as probed by XAS, the Ti L_2,3-edge in SrTiO_3 as probed by XAS, and the Mg L_2,3-edge in MgO as probed by XAS. We compare the results to experiments and results obtained using other theoretical approaches.
We study within the many-body Greens function GW and Bethe-Salpeter formalisms the excitation energies of a paradigmatic model dipeptide, focusing on the four lowest-lying local and charge-transfer excitations. Our GW calculations are performed at the self-consistent level, updating first the quasiparticle energies, and further the single-particle wavefunctions within the static Coulomb-hole plus screened-exchange approximation to the GW self-energy operator. Important level crossings, as compared to the starting Kohn-Sham LDA spectrum, are identified. Our final Bethe-Salpeter singlet excitation energies are found to agree, within 0.07 eV, with CASPT2 reference data, except for one charge-transfer state where the discrepancy can be as large as 0.5 eV. Our results agree best with LC-BLYP and CAM-B3LYP calculations with enhanced long-range exchange, with a 0.1 eV mean absolute error. This has been achieved employing a parameter-free formalism applicable to metallic or insulating extended or finite systems.
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