Related papers: Comparison of three different self-interaction cor…
The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals…
Full-duplex communication systems have the potential to achieve significantly higher data rates and lower latency compared to their half-duplex counterparts. This advantage stems from their ability to transmit and receive data…
A Hydrogen atom immersed in a finite jellium sphere is solved using variational quantum Monte Carlo (VQMC). The same system is also solved using density functional theory (DFT), in both the local spin density (LSDA) and self-interaction…
In this work, we address the question of calculating the local effective Coulomb interaction matrix in materials with strong electronic Coulomb interactions from first principles. To this purpose, we implement the constrained random phase…
In this study, a variety of methods are tested and compared for the numerical solution of the Schr\"odinger equation for few-body systems with explicitely time-dependent Hamiltonians, with the aim to find the optimal one. The configuration…
Background: Ab initio many-body methods have been developed over the past ten years to address mid-mass nuclei... As progress in the design of inter-nucleon interactions is made, further efforts must be made to tailor many-body methods.…
The attractive Fermi-Hubbard model stands out as a simple model for studying the pairing and superconductivity of fermions on a lattice. In this article, we apply several many-body theories in the three-dimensional attractive Hubbard model.…
In this paper, we show that a system of localized particles, satisfying the Fermi statistics and subject to finite-range interactions, can be exactly solved in any dimension. In fact, in this case it is always possible to find a finite…
Recent years witnessed an extensive development of the theory of the critical point in two-dimensional statistical systems, which allowed to prove {\it existence} and {\it conformal invariance} of the {\it scaling limit} for two-dimensional…
Self-interacting dark matter (SIDM) is a well-motivated extension of cold dark matter that can modify halo structure on galactic and group scales while remaining consistent with large-scale structure. However, practical SIDM work often…
In this contribution we assess the performance of two different exchange-correlation functionals in the first-principle prediction of the lattice thermal conductivity of bulk semiconductors, namely the local density approximation (LDA) and…
We studied acetylhistidine (AcH), bare or microsolvated with a zinc cation by simulations in isolation. First, a global search for minima of the potential energy surface combining both, empirical and first-principles methods, is performed…
The quantum-selected configuration interaction (QSCI) method is a promising approach for large-scale quantum chemical calculations on currently available quantum hardware. However, its naive implementation lacks size consistency, which is…
The Hubbard model is investigated in the framework of lattice density functional theory (LDFT). The single-particle density matrix $\gamma_{ij}$ with respect the lattice sites is considered as the basic variable of the many-body problem. A…
We demonstrate with soluble models how to employ the effective Hamiltonian approach of Lee and Suzuki to obtain all the exact eigenvalues of the full Hamiltonian. We propose a new iteration scheme to obtain the effective Hamiltonian and…
The recently developed method combining the configuration interaction and the coupled-cluster method was demonstrated to provide accurate treatment of correlation corrections in divalent atomic systems [M.S.Safronova, M.G.Kozlov, and…
We use molecular dynamics simulations to test integral equation theory predictions for the structure of fluids of spherical particles with eight different piecewise-constant pair interaction forms comprising a hard core and a combination of…
Background: Ab initio many-body methods whose numerical cost scales polynomially with the number of particles have been developed over the past fifteen years to tackle closed-shell mid-mass nuclei. Open-shell nuclei have been further…
We study effects of electron correlation on the transport through a small interacting system connected to reservoirs using an effective Hamiltonian which describes the free quasi-particles of a Fermi liquid. The effective Hamiltonian is…
In this study, approximate analytical solution of Schr\"odinger, Klein-Gordon and Dirac equations under the Tietz-Wei (TW) diatomic molecular potential are represented by using an approximation for the centrifugal term. We have applied…