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We report an improved implementation for evaluating the analytical gradients of the random phase approximation (RPA) electron-correlation energy based on atomic orbitals and the localized resolution of identity scheme. The more efficient…
The matrix equations of the relativistic random-phase approximation (RRPA) are derived for an effective Lagrangian characterized by density-dependent meson-nucleon vertex functions. The explicit density dependence of the meson-nucleon…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the COLUMBUS quantum chemistry package, extending the existing…
The dynamical cluster approximation (DCA) is a systematic extension beyond the single site approximation in dynamical mean field theory (DMFT), to include spatially non-local correlations in quantum many-body simulations of strongly…
Intrinsically disordered proteins (IDPs) are typically low in nonpolar/hydrophobic but relatively high in polar, charged, and aromatic amino acid compositions. Some IDPs undergo liquid-liquid phase separation in the aqueous milieu of the…
A diagrammatic multi-reference generalization of many-body perturbation theory was recently introduced [J. Phys. Chem. Lett., 2025, 16, 3047]. This framework allows us to extend single-reference (SR) Green's function methods defined at the…
We present an extension of the random--phase approximation (RPA) where the RPA phonons are used as building blocks to construct the excited states. In our model, that we call double RPA (DRPA), we include up to two RPA phonons. This is an…
The random phase approximation (RPA) has emerged as a prominent first-principles method in material science, particularly to study the adsorption and chemisorption of small molecules on surfaces. However, its widespread application is…
We numerically examine divergences of the total energy in metallic systems of approximate many-body theories using Hartree--Fock as a reference, including perturbative (M\oller-Plesset, MP), coupled cluster (CC) and configuration…
It is shown that the random-phase approximation (RPA) method with its nonlinear generalization, which was previously considered as approximation, reproduces the exact solutions of the Lipkin model. The nonlinear RPA is based on an equation…
A recent letter titled "Explicit Analytical Solution for Random Close Packing in d=2 and d=3" published in Physical Review Letters proposes a first-principle computation of the random close packing (RCP) density in spatial dimensions d=2…
A limitation common to all extensions of random-phase approximation including only particle-hole configurations is that they violate to some extent the energy weighted sum rules. Considering one such extension, the improved RPA (IRPA),…
The status of different extensions of the Random Phase Approximation (RPA) is reviewed. The general framework is given within the Equation of Motion Method and the equivalent Green's function approach for the so-called Self-Consistent RPA…
The Random Phase Approximation (RPA) is a widely employed post Hartree-Fock or DFT method, capable of capturing van der Waal interactions and other dynamic correlation effects at relatively low costs of $\mathcal O(N^3)$ in time and…
While restricted single-reference coupled cluster theory truncated to singles and doubles (CCSD) provides very accurate results for weakly correlated systems, it usually fails in the presence of static or strong correlation. This failure is…
The coherent potential approximation (CPA) is extended to describe satisfactorily the motion of particles in a random potential which is spatially correlated and smoothly varying. In contrast to existing cluster-CPA methods, the present…
We apply the analytically solvable model of two electrons in two orbitals to diradical molecules, characterized by two unpaired electrons. The effect of the doubly occupied and empty orbitals is taken into account by means of random phase…
A Comment by Morse and Charbonneau shows that our recent analytical solution to the random close packing (RCP) problem is in good agreement with packings data in dimensions $d<6$ but deviates from the data for $d\geq6$. In this Reply we…
Linearized Coupled Cluster Doubles (LinCCD) often provides near-singular energies in small-gap systems that exhibit static correlation. This has been attributed to the lack of quadratic $T_2^2$ terms that typically balance out small energy…