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Recent progress in the synthesis and processing of nano-structured materials and systems calls for an improved understanding of thermal properties on small length scales. In this context, the question whether thermodynamics and, in…
Thermodynamics could be seen as an expression of physics at a high epistemic level. As such, its potential as an inductive bias to help machine learning procedures attain accurate and credible predictions has been recently realized in many…
In efforts to determine phase transitions in the disintegration of highly excited heavy nuclei, a popular practice is to parametrise the yields of isotopes as a function of temperature in the form $Y(z)=z^{-\tau}f(z^{\sigma}(T-T_0))$, where…
Historically, the thermodynamic behavior of gasses was described first and the derived equations were adapted to solids. It is suggested that the current thermodynamic description of solid phase is still incomplete because the isothermal…
Thermodynamics, and in particular its first law, is of fundamental importance to Science, and therefore of great general interest to all physicists. The first law, although undoubtedly true, and believed by everyone to be true because of…
We describe a first-principles statistical mechanics approach enabling us to simulate the steady-state situation of heterogeneous catalysis. In a first step density-functional theory together with transition-state theory is employed to…
The behaviour of a di-nuclear system in the regime of strong pairing correlations is studied with the methods of statistical mechanics. It is shown that the thermal averaging is strong enough to assure the application of thermodynamical…
In this thesis, I investigate various aspects of one of the most fundamental questions in thermodynamics: what state transformations can quantum systems undergo while interacting with a thermal bath under specific constraints? These…
We discuss how the thermalization of an elementary quantum system is modified when the system is placed in an environment out of thermal equilibrium. To this aim we provide a detailed investigation of the dynamics of an atomic system placed…
The quantum chromodynamics (QCD) phase diagram, which reveals the state of strongly interacting matter at different temperatures and densities, is key to answering open questions in physics, ranging from the behavior of particles in neutron…
Accurate and fast prediction of materials properties is central to the digital transformation of materials design. However, the vast design space and diverse operating conditions pose significant challenges for accurately modeling arbitrary…
We study first-order phase transitions in a two-temperature system, where due to the time-scale separation all the basic thermodynamical quantities (free energy, entropy, etc) are well-defined. The sign of the latent heat is found to be…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
Engineered ultracold atomic systems are a valuable platform for fundamental quantum mechanics studies and the development of quantum technologies. At near zero absolute temperature, atoms exhibit macroscopic phase coherence and collective…
Ab initio thermodynamics is a widespread, computationally efficient approach to predict the stable configuration of a surface in contact with a surrounding (gas or liquid) environment. In a prevalent realization of this approach, this…
We study thermodynamic processes in contact with a heat bath that may have an arbitrary time-varying periodic temperature profile. Within the framework of stochastic thermodynamics, and for models of thermo-dynamic engines in the idealized…
We show that, in general, any complex weakly nonlinear highly multimode system can reach thermodynamic equilibrium that is characterized by a unique temperature and chemical potential. The conditions leading to either positive or negative…
We describe several experimental methods to quantify dynamics in electron glasses and illustrate their use in the glassy phase of crystalline indium-oxide films. These methods are applied to study the dependence of dynamics on temperature…
Cooling atomic gases into strongly correlated quantum phases requires estimates of the entropy to perform thermometry and establish viability. We construct an ansatz partition function for models of Laughlin states of atomic gases by…
Improved understanding of molecular systems has only emphasised the sophistication of networks within the cell. Simultaneously, the advance of nucleic acid nanotechnology, a platform within which reactions can be exquisitely controlled, has…