Related papers: Stability of bound states in multi-component DFT i…

Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…

This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…

We analyze the quantum dynamics of a non-relativistic particle moving in a bounded domain of physical space, when the boundary conditions are rapidly changed. In general, this yields new boundary conditions, via a dynamical composition law…

Evolution of an arbitrary initial distribution of a quantummechanical particle in a uniform molecular chain is simulated by a system of coupled quantumclassical dynamical equations with dissipation. Stability of a uniform distribution of…

The density functional theory is used to study the electronic structure of a quantum wire in a magnetic field. The Kohn-Sham equations are solved numerically for different values of electron densities and filling factors. The critical…

Two (so-called left and right) variants of N-centered ensemble density-functional theory (DFT) [Senjean and Fromager, Phys. Rev. A 98, 022513 (2018)] are presented. Unlike the original formulation of the theory, these variants allow for the…

Motivated by current interest in disordered systems of interacting electrons, the effectiveness of the geometrically averaged density of states, $\rho_g(\omega)$, as an order parameter for the Anderson transition is examined. In the context…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

Problems connected with non-Hamiltonian nature of low energy nucleon dynamics in the effective field theory (EFT) of nuclear forces is investigated by using the formalism of the generalized quantum dynamics (GQD) developed in [J. Phys. A,…

Photons and dileptons are being used to probe the properties of nuclear and quark-gluon matter at high energy densities. This is an area where theory and experiment are driving each other to obtain solid results. However, it is important to…

The competition of dipole-dipole and contact interactions leads to exciting new physics in dipolar gases, well-illustrated by the recent observation of quantum droplets and rotons in dipolar condensates. We show that the combination of the…

Dynamical Mean-Field Theory (DMFT) has established itself as a reliable and well-controlled approximation to study correlation effects in bulk solids and also two-dimensional systems. In combination with standard density-functional theory…

Nuclear systems are treated within a quantum statistical approach. Correlations and cluster formation are relevant for the properties of warm dense matter, but the description is challenging and different approximations are discussed. The…

We examine the out-of-equilibrium dynamical evolution of density profiles of ultrasoft particles under time-varying external confining potentials in three spatial dimensions. The theoretical formalism employed is the dynamical density…

Million-atom quantum simulations are in principle feasible with Orbital-Free Density Functional Theory (OF-DFT) because the algorithms only require simple functional minimizations with respect to the electron density function. In this…

The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…

The density profile of a hot nuclear system produced in intermediate energy heavy ion collisions is studied in a microcanonical formulation with a momentum and density dependent finite range interaction. The caloric curve and the density…

We have measured electron transport through a vertical quantum dot containing a tunable number of electrons between 0 and 40. Over some region in magnetic field the electrons are spin polarized and occupy successive angular momentum states,…

Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented by using localized basis sets of reduced size, leaving no…

Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…