Related papers: Free-energy landscape of polymer-crystal polymorph…
We present phase diagrams, free-energy landscapes, and order-parameter distributions for a model spin-crossover material with a two-step transition between the high-spin and low-spin states (a square-lattice Ising model with…
In principle, all of the dynamical complexities of many-body systems are encapsulated in the potential energy landscapes on which the atoms move - an observation that suggests that the essentials of the dynamics ought to be determined by…
The interconversion between left- and right-handed helical folds of a polypeptide defines a dual-funneled free energy landscape. In this context, the funnel minima are connected through a continuum of unfolded conformations, evocative of…
Mechanism - collections of rigid elements coupled by perfect hinges which exhibit a zero-energy motion -- motivate the design of a variety of mechanical metamaterials. We significantly enlarge this design space by considering…
We consider self-avoiding lattice polygons, in the hypercubic lattice, as a model of a ring polymer adsorbed at a surface and either being desorbed by the action of a force, or pushed towards the surface. We show that, when there is no…
Many enhanced sampling techniques rely on the identification of a number of collective variables that describe all the slow modes of the system. By constructing a bias potential in this reduced space one is then able to sample efficiently…
Energy landscapes are high-dimensional surfaces representing the dependence of system energy on variable configurations, which determine crucially the system's emergent behavior but are difficult to be analyzed due to their high-dimensional…
We present an efficient method for the calculation of free energy landscapes. Our approach involves a history dependent bias potential which is evaluated on a grid. The corresponding free energy landscape is constructed via a histogram…
The role of the potential energy landscape in determining the relaxation dynamics of model clusters is studied using a master equation. Two types of energy landscape are examined: a single funnel, as exemplified by 13-atom Morse clusters,…
A model for studying the ultrametricity of the energy landscape in a disordered heteropolymer is presented. It is treated as a simplified model of a protein molecule in which amino acid residues are modeled as point masses. Pairwise…
Molecules adsorbing on metal surfaces form a variety of different surface polymorphs. How strongly this polymorphism affects interface properties is a priori unknown. In this work we investigate how strongly the surface polymorphism…
The Earth's surface is composed of a staggering diversity of particulate-fluid mixtures: dry to wet, dilute to dense, colloidal to granular, and attractive to repulsive particles. This material variety is matched by the range of relevant…
The phase field crystal (PFC) method has emerged as a promising technique for modeling materials with atomistic resolution on mesoscopic time scales. The approach is numerically much more efficient than classical density functional theory…
A free-energy functional that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function has been used to investigate the freezing of a system of hard spheres into crystalline and amorphous…
Most substances can crystallise into two or more different crystal lattices, called polymorphs. Despite this, there are no systems in which we can quantitatively predict the probability of one competing polymorph forming, instead of the…
A proof that almost all quantum systems have trap free (that is, free from local optima) landscapes is presented for a large and physically general class of quantum system. This result offers an explanation for why gradient methods succeed…
We formally extend the energy landscape approach for the thermodynamics of liquids to account for saddle points. By considering the extensive nature of macroscopic potential energies, we derive the scaling behavior of saddles with system…
We apply two independent data analysis methodologies to locate stable climate states in an intermediate complexity climate model and analyze their interplay. First, drawing from the theory of quasipotentials, and viewing the state space as…
A geometric analysis of the global properties of the energy landscape of a minimalistic model of a polypeptide is presented, which is based on the relation between dynamical trajectories and geodesics of a suitable manifold, whose metric is…
The reliable and precise generation of quantum unitary transformations is essential to the realization of a number of fundamental objectives, such as quantum control and quantum information processing. Prior work has explored the optimal…