Related papers: Efficient method for calculation of low-temperatur…
The partition function of a relativistic invariant quantum field theory is expressed by its vacuum energy calculated on a spatial manifold with one dimension compactified to a 1-sphere $S^1 (\beta)$, whose circumference $\beta$ represents…
QCD at finite temperature and density is becoming increasingly important for various experimental programmes, ranging from heavy ion physics to astro-particle physics. The non-perturbative nature of non-abelian quantum field theories at…
We develop a first-principles framework for finite-temperature structural optimization that incorporates vibrational contributions to the free energy through anharmonic phonon theory. We extend and further improve the efficiency of the…
We present a fast and accurate method to calculate vibrational properties for mechanically unstable high temperature phases that suffer from imaginary frequencies at zero temperature. The method is based on standard finite-difference…
Fast prediction of the synthesizability conditions of materials remains challenging, even assuming synthesis under thermodynamic equilibrium. Approaches solely based on convex stability hulls neglect finite-temperature effects, while…
We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram, for a given potential energy function,…
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…
The Quasi-harmonic Approximation (QHA) is a widely used method for calculating the temperature dependence of lattice parameters and the thermal expansion coefficients from first principles. However, applying QHA to anisotropic systems…
We study the chiral phase transition at finite temperature in the linear sigma model by employing a self-consistent Hartree approximation. This approximation is introduced by imposing self-consistency conditions on the effective meson mass…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
The dynamics of phase transitions plays a crucial r\^ole in the so-called interface between high energy particle physics and cosmology. Many of the interesting results generated during the last fifteen years or so rely on simplified…
This article describes nonequilibrium techniques for the calculation of free energies of solids using molecular dynamics (MD) simulations. These methods provide an alternative to standard equilibrium thermodynamic integration methods and…
The chiral phase transition is investigated within the framework of the linear sigma model at finite temperature. We concentrate on the meson sector of the model and calculate the finite temperature effective potential in the Hartree…
Through experimental investigation into the behaviour of a polar dielectric working fluid, an ideal quasi-thermodynamic cycle has been established. Particular stages of this cycle are described in terms of a condensed-matter analogue of the…
In this work, we investigate the Bell-Lavis model using entropic simulations for several values of the energy parameters. The $T\times\mu$ phase diagram and the ground state configurations are analyzed thoroughly. Besides, we examine the…
Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy…
The phase diagram of numerous materials of technological importance features high-symmetry high-temperature phases that exhibit phonon instabilities. Leading examples include shape-memory alloys, as well as ferroelectric, refractory, and…
We perform a quantitative analysis of the cooling dynamics of three-level atomic systems interacting with two distinct lasers. Employing sparse-matrix techniques, we find numerical solutions to the fully quantized master equation in steady…
A first-principles approach called the {\it{self-consistent quasiharmonic approximation}} (SC-QHA) method is formulated to calculate the thermal expansion, thermomechanics, and thermodynamic functions of solids at finite temperatures with…
The decay rate for a particle in a metastable cubic potential is investigated in the quantum regime by the Euclidean path integral method in semiclassical approximation. The imaginary time formalism allows one to monitor the system as a…