Related papers: Temperature-Dependent Behavior of Confined Many-el…
We present a model for quark matter with a density dependent quark-quark (confining) potential, which allows to describe a deconfinement phase transition as the system evolves from a low density assembly of bound structures to a high…
We introduce the first multiorbital effective tight-binding model to describe the effect of electron-electron interactions in this system. Upon fixing all the effective hopping parameters in the normal state against an ab initio band…
We suggest a method for an approximative solution of the two dimensional Hubbard model close to half filling. It is based on partial bosonisation, supplemented by an investigation of the functional renormalisation group flow. The inclusion…
The formalism developed in the first paper of the series [arXiv:0901.1060] is applied to two thermodynamic systems: (i) of three global observables (the energy, the total electron number and the spin number), (ii) of one global observable…
We derive a multiconfigurational time-dependent Hartree theory for systems with particle conversion. In such systems particles of one kind can convert to another kind and the total number of particles varies in time. The theory thus extends…
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…
Warm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum effects of electrons. Thermal density functional theory is commonly used in simulations of this challenging phase, driving the…
We study thermal behavior of a recently introduced Hartree ensemble approximation, which allows for non-perturbative inhomogeneous field configurations as well as for approximate thermalization, in the $\phi^4$ model in 1+1 dimensions.…
A theory is developed for magnetically confined Fermi gas at low temperature based on the density functional theory. The theory is illustrated by numerical calculation of density distributions of Fermi atoms $^{40}$K with parameters…
We present a robust, ab initio method for addressing atom-light interactions and apply it to photoionization of argon. We use a close-coupling ansatz constructed on a multi-configurational Hartree-Fock description of localized states and…
Realizing the potential for predictive density functional calculations of matter under extreme conditions depends crucially upon having an exchange-correlation (XC) free energy functional accurate over a wide range of state conditions.…
We evaluate the accuracy of electron densities and quasiparticle energy gaps given by hybrid functionals by directly comparing these to the exact quantities obtained from solving the many-electron Schrodinger equation. We determine the…
We present an ideal system of interacting fermions where the solutions of the many-body Schroedinger equation can be obtained without making approximations. These exact solutions are used to test the validity of two many-body effective…
In high temperature density functional theory simulations (from tens of eV to keV) the total number of Kohn-Sham orbitals is a critical quantity to get accurate results. To establish the relationship between the number of orbitals and the…
We study the equation of state of neutron matter at finite temperature based on two- and three-nucleon interactions derived within chiral effective field theory to next-to-next-to-next-to-leading order. The free energy, pressure, entropy,…
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…
Recent advances in X-ray free-electron laser diagnostics have enabled direct probing of the electronic structure under extreme pressures and temperatures, such as those encountered in stellar interiors and inertial confinement fusion…
We present an implementation of the multiconfiguration time-dependent Hartree-Fock method based on the adaptive finite element method for molecules under intense laser pulses. For efficient simulations, orbital functions are propagated by a…
The Hartree-Fock exchange potential is fundamental for capturing quantum mechanical exchange effects but faces critical challenges in large-scale applications due to its nonlocal and computationally intensive nature. This study introduces a…
Universal exact conditions guided the construction of most ground-state density functional approximations in use today. We derive the relation between the entropy and Mermin free energy density functionals for thermal density functional…