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We establish an analytical criterion for dynamical thermalization within harmonic systems, applicable to both classical and quantum models. Specifically, we prove that thermalization of various observables, such as particle energies in…
The nested sampling algorithm has been shown to be a general method for calculating the pressure-temperature-composition phase diagrams of materials. While the previous implementation used single-particle Monte Carlo moves, these are…
We propose the use of microcanonical analyses for numerical studies of peptide aggregation transitions. Performing multicanonical Monte Carlo simulations of a simple hydrophobic-polar continuum model for interacting heteropolymers of finite…
In this paper, a methodical approach to evaluate the potential of quantum computing for manufacturing simulation, using the example of multi-axis milling of thin-walled aerospace components, is discussed. A developed approach for…
The investigation of freezing transitions of single polymers is computationally demanding, since surface effects dominate the nucleation process. In recent studies we have systematically shown that the freezing properties of flexible,…
We study the Hamiltonian Mean Field (HMF) model, a system of $N$ fully coupled particles, in the microcanonical ensemble. We use the previously obtained free energy in the canonical ensemble to derive entropy as a function of energy, using…
We calculate the corrections due to noncommutativity of space on the Hamiltonian and then partition function of the canonical ensemble. We study some basic features of statistical mechanics and thermodynamics including equipartition and…
$L$-ensembles are a class of determinantal point processes which can be viewed as a statistical mechanical systems in the grand canonical ensemble. Circulant $L$-ensembles are the subclass which are locally translationally invariant and…
Monte Carlo techniques play a central role in statistical mechanics approaches for connecting macroscopic thermodynamic and kinetic properties to the electronic structure of a material. This paper describes the implementation of Monte Carlo…
Finite temperature auxiliary field-based Quantum Monte Carlo methods, including Determinant Quantum Monte Carlo (DQMC) and Auxiliary Field Quantum Monte Carlo (AFQMC), have historically assumed pivotal roles in the investigation of the…
The Hamiltonian Monte Carlo (HMC) method allows sampling from continuous densities. Favorable scaling with dimension has led to wide adoption of HMC by the statistics community. Modern auto-differentiating software should allow more…
Molecular or condensed matter systems are often well approximated by hybrid quantum-classical models: the electrons retain their quantum character, whereas the ions are considered to be classical particles. We discuss various alternative…
We model the dynamics of a closed quantum system brought out of mechanical equilibrium, undergoing a non-driven, spontaneous, thermodynamic transformation. In particular, we consider a quantum particle in a box with a moving and insulating…
Using the quantum Hamiltonian for a gravitational system with boundary, we find the partition function and derive the resulting thermodynamics. The Hamiltonian is the boundary term required by functional differentiability of the action for…
We present a new approach to a classical problem in statistical physics: estimating the partition function and other thermodynamic quantities of the ferromagnetic Ising model. Markov chain Monte Carlo methods for this problem have been…
In the general case of a many-body Hamiltonian system, described by an autonomous Hamiltonian $H$, and with $K\geq 0$ independent conserved quantities, we derive the microcanonical thermodynamics. By a simple approach, based on the…
Models of non-interacting fermions coupled to auxilliary classical degrees of freedom are relevant to the understanding of a wide variety of problems in many body physics, {\it e.g.} the description of manganites, diluted magnetic…
Dissipation can be represented in Hamiltonian mechanics in an extended phase space as a symplectic process. The method uses an auxiliary variable which represents the excitation of unresolved dynamics and a Hamiltonian for the interaction…
Thermodynamics of dissipative quantum systems with double-well potentials is studied by the path-integral Monte Carlo (PIMC) method without truncation to the two-state model. For efficient simulation at low temperatures, we develop a new…
Canonical transformations are ubiquitous in Hamiltonian mechanics, since they not only describe the fundamental invariance of the theory under phase-space reparameterisations, but also generate the dynamics of the system. In the first part…