Related papers: Self-interaction correction in a simple model
Self-interaction (SI) error, which results when exchange-correlation contributions to the total energy are approximated, limits the reliability of many density functional approximations. The Perdew-Zunger SI correction (PZSIC), when applied…
In the pursuit of accurate descriptions of strongly correlated quantum many-body systems, dynamical mean-field theory (DMFT) has been an invaluable tool for elucidating the spectral properties and quantum phases of both phenomenological…
In this work, we investigate dispersion interactions in a selection of atomic, molecular, and molecule-surface systems, comparing high-level correlated methods with empirically-corrected density functional theory (DFT). We assess the…
Astrophysical observations spanning dwarf galaxies to galaxy clusters indicate that dark matter (DM) halos are less dense in their central regions compared to expectations from collisionless DM N-body simulations. Using detailed fits to DM…
Many chemical systems cannot be described by quantum chemistry methods based on a singlereference wave function. Accurate predictions of energetic and spectroscopic properties require a delicate balance between describing the most important…
The structure of nucleon self-energy in nuclear matter is evaluated for various realistic models of the nucleon-nucleon (NN) interaction. Starting from the Brueckner-Hartree-Fock approximation without the usual angle-average approximation,…
Nuclear energy density functional theory (DFT) provides a microscopic approach to describing nuclear masses. By incorporating pairing correlations and deformation within DFT, nuclear masses can be predicted with sub-MeV accuracy. A crucial…
We review the effective field theories (EFTs) developed for few-nucleon systems. These EFTs are controlled expansions in momenta, where certain (leading-order) interactions are summed to all orders. At low energies, an EFT with only contact…
Any {\it exact} eigenstate with a definite momentum of a many-body Hamiltonian can be written as an integral over a {\it symmetry-broken} function $\Phi$. For two particles, we solve the problem {\it exactly} for all energy levels and any…
We review two analytical approaches in Dynamical Mean-Field Theory (DMFT) based on a perturbation theory expansion over the electron hopping to and from the self consistent environment. In the first approach the effective single impurity…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
Single component pseudo-potential lattice Boltzmann model has been widely applied in multiphase simulation due to its simplicity and stability. In many research, it has been claimed that this model can be stable for density ratios larger…
We discuss two different approximation schemes for the self-consistent solution of the {\it relativistic} Brueckner-Hartree-Fock equation for finite nuclei. In the first scheme, the Dirac effects are deduced from corresponding nuclear…
The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory (WFT). This approach allows one to accelerate the basis-set…
Relativistic Hartree-Fock theory is combined with the Green's function method in coordinate space to study both single-particle bound and resonant states within a unified framework. Within this approach, single-particle resonance energies…
We examine whether the self interaction correction method by Harrison, which does not introduce the spherical single particle density approximation to energy functional, can be applied to Na clusters. We show that it does not work well,…
We consider a two-dimensional gas of interacting fermions in presence of an external constant magnetic field: the system is extended and homogeneous, and thus assumed to be invariant under magnetic translations. Working within the…
Quantum statistical systems, composed of atoms or molecules interacting with each other through highly singular non-integrable potentials, are considered. The treatment of such systems cannot start with the standard approximations such as…
We present one inherent shortcoming of the LDA+U method in respect of its self-interaction correction of the LDA. By reexamining the mean-field approximation on the Hubbard energy in the Hartree-Fock form, we have derived a new expression…
The extension of the density functional theory (DFT) to include pairing correlations without formal violation of the particle-number conservation condition is described. This version of the theory can be considered as a foundation of the…