相关论文: Computational strategies for mapping equilibrium p…
We show that one can employ well-established numerical continuation methods to efficiently calculate the phase diagram for thermodynamic systems. In particular, this involves the determination of lines of phase coexistence related to first…
We introduce a method for solving the "inverse" phase equilibria problem: How should the interactions among a collection of molecular species be designed in order to achieve a target phase diagram? Using techniques from convex optimization…
From the Ising model and the Lennard-Jones fluid, to water and the iron-carbon system, phase diagrams are an indispensable tool to understand phase equilibria. In spite of the effort of the simulation community the calculation of a large…
In this paper we consider the possibility to use numerical simulations for a computer assisted analysis of integrability of dynamical systems. We formulate a rather general method of recovering the obstruction to integrability for the…
We offer an insight into our mathematical endeavors, which aim to advance the foundational understanding of energy systems in a broad context, encompassing facets such as charge transport, energy storage, markets, and collective behavior.…
One of the central tasks in many-body physics is the determination of phase diagrams. However, mapping out a phase diagram generally requires a great deal of human intuition and understanding. To automate this process, one can frame it as a…
Area preserving maps provide the simplest and most accurate means to visualize and quantify the behavior of nonlinear systems. Convenience of the mapping equations of motion for investigation of transition to chaotic behavior in dynamics of…
Bifurcation analysis collects techniques for characterizing the dependence of certain classes of solutions of a dynamical system on variations in problem parameters. Common solution classes of interest include equilibria and periodic…
We present a brief introduction to QCD, the QCD phase diagram, and non-equilibrium phenomena in QCD. We emphasize aspects of the theory that can be addressed using computational methods, in particular euclidean path integral Monte Carlo,…
The phase diagram of strong interactions in nature at finite temperature and chemical potential remains largely unexplored theoretically due to inadequacy of Monte-Carlo-based computational techniques in overcoming a sign problem. Quantum…
Quantum phase estimation is a core task in quantum technologies ranging from metrology to quantum computing, where it appears as a key subroutine in various algorithms. Here, we quantitatively connect the performance of phase estimation…
Phase separation of multicomponent liquid mixtures plays an integral part in many processes ranging from industry to cellular biology. In many cases the morphology of coexisting phases is crucially linked to the function of the separated…
In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The calculation of the free energy of solid phases using the Einstein crystal and…
Quantum phase estimation (QPE) is the key subroutine of several quantum computing algorithms as well as a central ingredient in quantum computational chemistry and quantum simulation. While QPE strategies have focused on the estimation of a…
We investigate the theory of thermodynamic formalism from the perspective of computable analysis, with a special focus on the computability of equilibrium states. Specifically, we develop two complementary general approaches to verify the…
We study the equilibrium states of energy functions involving a large set of real variables, defined on the links of sparsely connected networks, and interacting at the network nodes, using the cavity and replica methods. When applied to…
Quantum phase estimation is fundamental to advancing quantum science and technology. While much of the research has concentrated on estimating a single phase, the simultaneous estimation of multiple phases can yield significantly enhanced…
We calculate the phase behavior of hard spheres with size polydispersity, using accurate free energy expressions for the fluid and solid phases. Cloud and shadow curves, which determine the onset of phase coexistence, are found exactly by…
We show how the Equation-Free approach for multi-scale computations can be exploited to systematically study the dynamics of neural interactions on a random regular connected graph under a pairwise representation perspective. Using an…
In this study, we incorporate configuration mapping between simulation ensembles into the successive interpolation of multistate reweighting (SIMR) method in order to increase phase space overlap between neighboring simulation ensembles.…