Related papers: Configuration interaction in symmetry-conserving c…

We present a method to calculate spectroscopic properties of odd-odd nuclei within the framework of the Interacting Boson-Fermion-Fermion Model based on the Gogny energy density functional. The $(\beta,\gamma)$-deformation energy surface of…

We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…

The quantum deformation concept is applied to a study of isovector pairing correlations in nuclei of the mass 40<A<100 region. While the non-deformed (q -> 1) limit of the theory provides a reasonable global estimate for strength parameters…

This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…

We propose a novel idea to construct an effective interaction under energy-density-functional (EDF) theories which is adaptive to the enlargement of the model space. Guided by effective field theory principles, iterations of interactions as…

Progress towards the energy breakthroughs needed to combat climate change can be significantly accelerated through the efficient simulation of atomic systems. Simulation techniques based on first principles, such as Density Functional…

This article presents a new force model for performing quantitative simulations of dense granular materials. Interactions between multiple contacts (MC) on the same grain are explicitly taken into account. Our readily applicable method…

We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…

One of the most important open challenges in modern Kohn-Sham (KS) density-functional theory (DFT) is the correct treatment of fractional electron charges and spins. Approximate exchange-correlation (XC) functionals struggle to do this in a…

We study the N-N interaction in the framework of the chromo-dielectric soliton model. Here, the long-range parts of the nonabelian gluon self-interactions are assumed to give rise to a color-dielectric function which is parameterized in…

We examine the performance of a recently developed nonlocal density functional in predicting a model noncovalent interaction, the weak bond between an aromatic $\pi$ system and an aliphatic C-H group. The new functional is a significant…

Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…

Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…

We explore a new formalism to study the nonlinear electronic density response based on Kohn-Sham density functional theory (KS-DFT) at partially and strongly quantum degenerate regimes. It is demonstrated that the KS-DFT calculations are…

A full treatment of decoherence and dephasing effects in BEC interferometry has been developed based on using quantum correlation functions for treating interferometric effects. The BEC is described via a phase space distribution functional…

Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…

Present atomic theory provides accurate and reliable results for atoms with a small number of valence electrons. However, most current methods of calculations fail when the number of valence electrons exceeds four or five. This means that…

Using the Covariant Spectator Theory (CST), one boson exchange (OBE) models have been found that give precision fits to low energy np scattering and the deuteron binding energy. The boson-nucleon vertices used in these models contain a…

We demonstrate for the first time that a functional-renormalization-group aided density-functional theory (FRG-DFT) describes well the characteristic features of the excited states as well as the ground state of an interacting many-body…

Ground state reconstruction by creation of topological defects in junctions of CDWs is a convenient playground for modern efforts of field-effect transformations in strongly correlated materials with spontaneous symmetry breakings. Being…