相关论文: Correlation Energy Estimators based on M{\o}ller-P…

We consider two perturbative schemes to calculate excitation energies, each employing the Kohn-Sham Hamiltonian as the unperturbed system. Using accurate exchange-correlation potentials generated from essentially exact densities and their…

We present the working equations for a reduced-scaling method of evaluating the perturbative triples (T) energy in coupled-cluster theory, through the tensor hypercontraction (THC) of the triples amplitudes ($t_{ijk}^{abc}$). Through our…

We present the computation of energy-energy correlation in $e^+e^-$ collisions in the back-to-back region at next-to-next-to-leading logarithmic accuracy matched with the next-to-next-to-leading order perturbative prediction. We study the…

The all-order correlation potential method of accurate atomic structure calculations for atoms with one external electron is extended to include one more class of correlation diagrams to all orders. These are the so-called ladder diagrams…

The sum-of-squares method can give rigorous lower bounds on the energy of quantum Hamiltonians. Unfortunately, typically using this method requires solving a semidefinite program, which can be computationally expensive. Further, the…

We present a Bethe approximation to study lattice models of linear polymers. The approach is variational in nature and based on the cluster variation method (CVM). We focus on a model with $(i)$ a nearest neighbor attractive energy…

We revisit a unified methodology for the iterative solution of nonlinear equations in Hilbert spaces. Our key observation is that the general approach from [Heid & Wihler, Math. Comp. 89 (2020), Calcolo 57 (2020)] satisfies an energy…

In previous articles, we showed that, based on large-order asymptotic behavior, one can approximate a divergent series via the parametrization of a specific hypergeometric approximant. The analytical continuation is then carried out through…

The efficiency of the variational perturbation theory [Phys. Rev. C {\bf 62}, 045503 (2000)] formulated recently for many-particle systems is examined by calculating the ground state correlation energy of the 3D electron gas with the…

We employ correlation-consistent effective core potentials (ccECPs) to perform exact or nearly exact correlation and total energy calculations for the fifth-row elements (Rb-Xe). Total energies are calculated using various correlated…

The original formulation (Phys. Rev. Lett. 119, 063002, 2017) of the natural orbital functional - second-order M{\o}ller-Plesset (NOF-MP2) method is based on the MP2 that uses the canonical Hartree-Fock molecular orbitals. The current work…

The Colle and Salvetti approach [Theoret. Chim. Acta, 37, 329 (1975)] to the calculation of the correlation energy of a system is modified in order to explicitly include into the theory the kinetic contribution to the correlation energy.…

Fourth-order many-body corrections to matrix elements for atoms with one valence electron are derived. The obtained diagrams are classified using coupled-cluster-inspired separation into contributions from n-particle excitations from the…

We present a novel method that appropriately handles both dynamical and static electron correlation in a balanced manner, using a perturbation theory on a spin-extended Hartree-Fock (EHF) wave function reference. While EHF is a suitable…

When electron correlations are important it is often necessary to use numerical methods to solve the Hamiltonian for a finite system (cluster) "exactly". Unfortunately, such methods are restricted to small systems. We propose to combine the…

We discuss the phenomenon of preacceleration in the light of a method of successive approximations used to construct the physical order reduction of a large class of singular equations. A simple but illustrative physical example is analyzed…

We develop a numerically exact method for the summation of irreducible Feynman diagrams for fermionic self-energy in the thermodynamic limit. The technique, based on the Diagrammatic Determinant Monte Carlo and its recent extension to…

We have extended the momentum-dependent local-ansatz (MLA) wavefunction method to the first-principles version using the tight-binding LDA+U Hamiltonian for the description of correlated electrons in the real system. The MLA reduces to the…

Physical quantities in QCD are independent of renormalization scheme (RS), but that exact invariance is spoiled by truncations of the perturbation series. "Optimization" corresponds to making the perturbative approximant, at any given…

We revisit the extraction of $\alpha_s(M_\tau^2)$ from the QCDperturbative corrections to the hadronic $\tau$ branching ratio, using an improved fixed-order perturbation theory based on the explicit summation of all renormalization-group…