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The combined law of thermodynamics derived by Gibbs laid the foundation of thermodynamics though only applicable to systems without internal processes. Gibbs further derived the classical statistical thermodynamics in terms of the…
Thermodynamics is a science concerning the state of a system, whether it is stable, metastable, or unstable. The combined law of thermodynamics derived by Gibbs about 150 years ago laid the foundation of thermodynamics. In Gibbs combined…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
The advent of the Hohenberg-Kohn theorem in 1964, its extension to finite-T, Kohn-Sham theory, and relativistic extensions provide the well-established formalism of density-functional theory (DFT). This theory enables the calculation of all…
Thermodynamics is based on a coarse-grained approach, from which its fundamental variables emerge, effectively erasing the complicate details of the microscopic dynamics within a macroscopic system. The strength of Thermodynamics lies in…
A unified formulation of the density functional theory is constructed on the foundations of entropic inference in both the classical and the quantum regimes. The theory is introduced as an application of entropic inference for inhomogeneous…
The recursive property of entropy is well known in information theory; however, the concept is underutilized in thermodynamics, despite being the field where the concept of entropy originated. The zentropy approach is built on this idea,…
Statistical formulations of thermodynamic entropy, such as those by Boltzmann and Gibbs, were originally developed for classical systems and are well understood in that context. However, the foundational aspects of quantum statistical…
In the framework of quantum thermodynamics, we propose a method to quantitatively describe thermodynamic quantities for out-of-equilibrium interacting many-body systems. The method is articulated in various approximation protocols which…
The issue of the thermodynamics of a system of distinguishable particles is discussed in this paper. In constructing the statistical mechanics of distinguishable particles from the definition of Boltzmann entropy, it is found that the…
Understanding the thermodynamic properties of many-body quantum systems and their emergence from microscopic laws is a topic of great significance due to its profound fundamental implications and extensive practical applications. Recent…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
The thermodynamics of quantum phase transitions has long been a rich area of research, providing numerous insights and enhancing our understanding of this important phenomenon. This theoretical framework has been well-developed specially…
This thesis investigates the connection between quantum theory, thermodynamics and information theory. Theories with structure similar to that of quantum theory are considered, mathematically described by the framework of "Generalized…
We develop the framework of classical Observational entropy, which is a mathematically rigorous and precise framework for non-equilibrium thermodynamics, explicitly defined in terms of a set of observables. Observational entropy can be seen…
The fabrication, utilisation, and efficiency of quantum technologies rely on a good understanding of quantum thermodynamic properties. Many-body systems are often used as hardware for these quantum devices, but interactions between…
A pedagogical derivation of statistical mechanics from quantum mechanics is provided, by means of open quantum systems. Besides, a new definition of Boltzmann entropy for a quantum closed system is also given to count microstates in a way…
I give a quick overview of some of the theoretical background necessary for using modern non-equilibrium statistical physics to investigate the thermodynamics of computation. I first present some of the necessary concepts from information…
In thermodynamics, entropy production and work quantify irreversibility and the consumption of useful energy, respectively, when a system is driven out of equilibrium. For quantum systems, these quantities can be identified at the…
Heat, work and entropy production: the statistical distribution of such quantities are constrained by the fluctuation theorems (FT), which reveal crucial properties about the nature of non-equilibrium dynamics. In this paper we report…