Related papers: Zero-temperature generalized phase diagram of the …
We study finite temperature properties of four dimensional QCD-like gauge theories in the gauge theory/gravity duality picture. The gravity dual contains two deformed 5d AdS metrics, with and without a black hole, and a dilaton. We study…
Understanding the properties of molecular solids at high pressure is a key element in the development of new solid-state theories. However, the most commonly used generalized-gradient approximation (GGA) of the density functional theory…
We investigate the partition function zeros of the two-dimensional $p$-state clock model in the complex temperature plane by using the Wang-Landau method. For $p=5$, $6$, $8$, and $10$, we propose a modified energy representation to…
The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order…
Although the classical density functional theory (DFT) of inhomogeneous fluids was formulated more than four decades ago, its application to broken symmetry phases of molecular systems remained a challenge. Approximate free energy…
We give a general introduction to quantum phase transitions in strongly-correlated electron systems. These transitions which occur at zero temperature when a non-thermal parameter $g$ like pressure, chemical composition or magnetic field is…
Various methods going beyond density-functional theory (DFT), such as DFT+U, hybrid functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT), have been developed to describe the electronic structure of correlated…
Within the framework of density functional theory (DFT), the total energy of crystal structures is calculated at zero temperature. Herein, we briefly discuss the DFT-based lattice-dynamics approach for computing crystal free energy, the…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
We study the full temperature and chemical potential dependence of the D3/D5 2+1 dimensional theory in the presence of a magnetic field. The theory displays separate transitions associated with chiral symmetry breaking and melting of the…
We study phase transitions in $SU(\infty)$ gauge theories at nonzero temperature using matrix models. Our basic assumption is that the effective potential is dominated by double trace terms for the Polyakov loops. As a function of the…
In this thesis the finite temperature transition between confined and deconfined matter is studied at zero and nonzero quark densities. The findings are relevant for the understanding of the evolution of the early Universe and contemporary…
A lattice gas model is used to study the equilibrium properties and desorption kinetics of CO on Ru(0001). With interactions obtained from density functional theory (DFT) the phase diagram and temperature programmed desorption (TPD) spectra…
Using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT), an experimental and theoretical study of changes in the electronic structure (dispersion dependencies) and corresponding modification of the energy…
A new phase field crystal (PFC) type theory is presented, which accounts for the full spectrum of solid-liquid-vapor phase transitions within the framework of a single density order parameter. Its equilibrium properties show the most…
Solid-solid phase transitions in metals are traditionally driven by changes in density or external pressure. Here we show that, under strong electronic excitation, structural stability is governed by the interplay between electronic effects…
This contribution is devoted to cover some technical aspects related to the use of the recently proposed energy probability distribution zeros in the study of phase transitions. This method is based on the partial knowledge of the partition…
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…
The properties of a macroscopic assembly of weakly-repulsive bosons at zero temperature are well described by Gross-Pitaevskii mean-field theory. According to this formalism the system exhibits a quantum transition from superfluid to…