Related papers: Comparison of three different self-interaction cor…
We introduce and benchmark a systematically improvable route for excited-state calculations, state-specific configuration interaction ($\Delta$CI), \alert{which is a particular realization of multiconfigurational self-consistent field and…
Over time, many different theories and approaches have been developed to tackle the many-body problem in quantum chemistry, condensed-matter physics, and nuclear physics. Here we use the helium atom, a real system rather than a model, and…
New stochastic approaches for the computation of electronic excitations are developed within the many-body perturbation theory. Three approximations to the electronic self-energy are considered: $G_0W_0$, $G_0W_0^tc$, and…
In this work we demonstrate that the heat bath configuration interaction (HCI) and its semistochastic extension can be used to treat relativistic effects and electron correlation on an equal footing in large active spaces to calculate the…
In this letter, we propose a modified version of Fast Independent Component Analysis (FICA) algorithm to solve the self-interference cancellation (SIC) problem in In-band Full Duplex (IBFD) communication systems. The complex mixing problem…
The accurate simulation of strongly correlated electron systems remains a central challenge in condensed matter physics, motivating the development of various non-perturbative many-body methods. Such methods are typically benchmarked…
Recently, a new distributed implementation of the full configuration interaction (FCI) method has been reported [Gao et al. J. Chem Theory Comput. 2024, 20, 1185]. Thanks to a hybrid parallelization scheme, the authors were able to compute…
An externally corrected coupled cluster (CC) method, where an adaptive configuration interaction (ACI) wave function provides the external cluster amplitudes, named ACI-CC, is presented. By exploiting the connection between configuration…
The most widely-used density functionals for the exchange-correlation energy are inexact for one-electron systems. Their self-interaction errors can be severe in some applications. The problem is not only to correct the self-interaction…
A new approach is proposed to assess the reliability of the truncated wavefunction methods by estimating the deviation from the full configuration interaction (FCI) wavefunction. While typical multireference diagnostics compare some derived…
A new approach is presented to improve the performance of semiempirical quantum mechanical (SQM) methods in the description of noncovalent interactions. To show the strategy, the PM6 Hamiltonian was selected, although, in general, the…
Recalling that the rotating wave approximation (RWA) is only valid in the weak coupling regimes, the purpose of this paper is to study the Hamiltonian dynamics describing the full quantum mechanical approach of the interaction between…
We present a metric-space approach to quantify the performance of density-functional approximations for interacting many-body systems and to explore the validity of the Hohenberg-Kohn-type theorem on fermionic lattices. This theorem…
A new consistent, spatially adaptive, smoothed particle hydrodynamics (SPH) method for Fluid-Structure Interactions (FSI) is presented. The method combines several attributes that have not been simultaneously satisfied by other SPH methods.…
Accurate numerical results are presented for the three-dimensional equivalent-neighbor model on a cubic lattice, for twelve different interaction ranges (coordination number between 18 and 250). These results allow the determination of the…
The total energies of twenty eight bound S-, P-, D-, F-, G-, H-, and I-states in the three-electron systems Li atom and Be+ ion, respectively, are determined with the use of the Configuration Interaction (CI) with Slater orbitals and L-S…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
Calculations of various corrections to the g factor of Li-like ions are presented, which result in a significant improvement of the theoretical accuracy in the region Z = 6-92. The configuration-interaction Dirac-Fock method is employed for…
A simple approximation which captures some non-perturbative aspects of the one electron Green function of strongly interacting Fermion systems is developed. It provides a way to go one step beyond the usual dilute limit since…
The self-consistent theory of the correlation effects in Highly Correlated Systems(HCS) is presented. The novel Irreducible Green's Functions(IGF) method is discused in detail for the Hubbard model and random Hubbard model. The…