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The combination of configuration interaction and many-body perturbation theory methods (CI+MBPT) is extended to non-perturbatively include configurations with electron holes below the designated Fermi level, allowing us to treat systems where holes play an important role. For example, the method can treat valence-hole systems like Ir$^{17+}$, particle-hole excitations in noble gases, and difficult transitions such as the $6s rightarrow 5d^{-1}6s^2$ optical clock transition in Hg$^+$. We take the latter system as our test case for the method and obtain very good accuracy (~1%) for the low-lying transition energies. The $alpha$-dependence of these transitions is calculated and used to reinterpret the existing best laboratory limits on the time-dependence of the fine-structure constant.
We extend the recently proposed heat-bath configuration interaction (HCI) method [Holmes, Tubman, Umrigar, J. Chem. Theory Comput. 12, 3674 (2016)], by introducing a semistochastic algorithm for performing multireference Epstein-Nesbet perturbation t
We describe the second version (v2.0.0) of the code ADG that automatically (1) generates all valid off-diagonal Bogoliubov many-body perturbation theory diagrams at play in particle-number projected Bogoliubov many-body perturbation theory (PNP-BMBPT
Many-body perturbation theory is often formulated in terms of an expansion in the dressed instead of the bare Greens function, and in the screened instead of the bare Coulomb interaction. However, screening can be calculated on different levels of ap
Approximate natural orbitals are investigated as a way to improve a Monte Carlo configuration interaction (MCCI) calculation. We introduce a way to approximate the natural orbitals in MCCI and test these and approximate natural orbitals from MP2 and
The connections between the Random Phase Approximation (RPA) and Many-Body Perturbation Theory (MBPT) and its all order generalisation, the Coupled- Cluster Theory (CCT) have been explored. Explicit expressions have been derived for the electric dipo