Related papers: Configurational space continuity and free energy c…
Selected configuration interaction (SCI) methods have emerged as state-of-the-art methodologies for achieving high accuracy and generating benchmark reference data for ground and excited states in small molecular systems. However, their…
Optimization models have been broadly used within side the energy industry as useful decision-making systems for scheduling and dispatching electric powered energy resources; this is applied in a system called unit commitment (UC). Unit…
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…
Finding the optimal set of cloud resources to deploy a given workload at minimal cost while meeting a defined service level agreement is an active area of research. Combining tens of parameters applicable across a large selection of…
We investigate connections between the continuum and atomistic descriptions of deformable crystals, using certain interesting results from number theory. The energy of a deformed crystal is calculated in the context of a lattice model with…
In this work we introduce a procedure to find localized structures with finite energy. We start dealing with global monopoles, and add a new contribution to the potential of the scalar fields, to balance the contribution of the angular…
Due to recent advances - compute, data, models - the role of learning in autonomous systems has expanded significantly, rendering new applications possible for the first time. While some of the most significant benefits are obtained in the…
The uncertainty principle is a cornerstone of modern physics, and its implications have a fundamental impact on theoretical and applied quantum mechanics. The aim of this thesis is to study and apply the uncertainty relations between time…
In this expository article we study the question of the existence of periodic orbits of prescribed energy for classical Hamiltonian systems on compact configuration spaces. We use a variational approach, by studying how the behavior of the…
Hard disks systems are often considered as prototypes for simple fluids. In a statistical mechanics context, the hard disk configuration space is generally quotiented by the action of various symmetry groups. The changes in the topological…
With the emerging technologies and all associated devices, it is predicted that massive amount of data will be created in the next few years, in fact, as much as 90% of current data were created in the last couple of years,a trend that will…
The configurational entropy is one of the most important thermodynamic quantities characterizing supercooled liquids approaching the glass transition. Despite decades of experimental, theoretical, and computational investigation, a widely…
We recount recent history behind building compact models of nonlinear, complex processes and identifying their relevant macroscopic patterns or "macrostates". We give a synopsis of computational mechanics, predictive rate-distortion theory,…
While many good textbooks are available on Protein Structure, Molecular Simulations, Thermodynamics and Bioinformatics methods in general, there is no good introductory level book for the field of Structural Bioinformatics. This book aims…
Self-assembly kinetics is usually described by approaches which assume that the shape of the aggregates has a definite form (e.g., spherical, cylindrical, cubic, etc), however that is unlikely to be the case in many finite-sized…
This thesis discusses the possibility of uncertainty relations for space and energy given a state of fixed entropy. In particular, it discusses the results in the paper of Dam/Nguyen. There, the authors propose a lower bound for the mixed…
Quantum coherence, the ability to control the phases in superposition states is a resource, and it is of crucial importance, therefore, to understand how it is consumed in use. It has been suggested that catalytic coherence is possible,…
In recent years, significant advancements in computational methods have dramatically enhanced the precision in determining the energetic ranking of different phases of molecular crystals. The developments mainly focused on providing…
A brief description of the main methods for determining the fine structure constant is given. It is shown that the exact value of the fine structure constant is important for the new International System of Units (SI) and for fundamental…
In this paper we will present some alternative types of mathematical description and methods of solution of the fractional-order dynamical system in the state space. We point out the difference in the true sense of the name "state" space…