Related papers: Testing Lennard-Jones Clusters for Optimality
We address the problem of minimal actuator placement in linear systems so that the volume of the set of states reachable with one unit or less of input energy is lower bounded by a desired value. First, following the recent work of…
Locating the global minimum of a complex potential energy surface is facilitated by considering a homotopy, namely a family of surfaces that interpolate continuously from an arbitrary initial potential to the system under consideration.…
Via computer simulations of the standard binary Lennard-Jones glass former we have obtained in a systematic way a large set of close-by pairs of minima on the potential energy landscape, i.e. double-well potentials (DWP). We analyze this…
Electronic structure methods built around double-electron excitations have a rich history in quantum chemistry. However, it seems to be the case that such methods are only suitable in particular situations and are not naturally equipped to…
This paper develops procedures to combine clusters for the approximate randomization test proposed by Canay, Romano, and Shaikh (2017). Their test can be used to conduct inference with a small number of clusters and imposes weak…
We present an adaptive and parallel implementation of the Basin Hopping (BH) algorithm for the global optimization of atomic clusters interacting via the Lennard-Jones (LJ) potential. The method integrates local energy minimization with…
When some 'entities' are related by the 'features' they share they are amenable to a bipartite network representation. Plant-pollinator ecological communities, co-authorship of scientific papers, customers and purchases, or answers in a…
Potential energy landscapes can be represented as a network of minima linked by transition states. The community structure of such networks has been obtained for a series of small Lennard-Jones clusters. This community structure is compared…
We perform simulations to compute the effective potential between the centers-of-mass of two polymers with reversible bonds. We investigate the influence of the topology of the unbonded precursor (linear or ring) and the specific sequence…
An efficiency of the Tucker decomposition of amplitude tensors within the single-reference relativistic coupled cluster method with single and double excitations (RCCSD) was studied in a series of benchmark calculations for (AuCl)$_n$…
Graph clustering is the problem of identifying sparsely connected dense subgraphs (clusters) in a given graph. Proposed clustering algorithms usually optimize various fitness functions that measure the quality of a cluster within the graph.…
We report on numerical procedures for, and preliminary results on the search for, tunnelling centres in Lennard-Jones clusters, seen as simple model systems of glasses. Several of the double-well potentials identified are good candidates to…
To devise efficient solutions for approximating a mean partition in consensus clustering, Dimitriadou et al. [3] presented a necessary condition of optimality for a consensus function based on least square distances. We show that their…
We use molecular dynamics simulations in 2d to study multi-component fluid in the limiting case where {\it all the particles are different} (APD). The particles are assumed to interact via Lennard-Jones (LJ) potentials, with identical size…
This paper proposes a centroid-based clustering algorithm which is capable of clustering data-points with n-features, without having to specify the number of clusters to be formed. The core logic behind the algorithm is a similarity…
We continue the investigation of problems concerning correlation clustering or clustering with qualitative information, which is a clustering formulation that has been studied recently. The basic setup here is that we are given as input a…
Almost all the polymer crystals have several polymorphic modifications. Their structure and existence conditions, as well as transitions between them are not understood even in the case of the 'model' polymer polyethylene (PE). For analysis…
Many cluster similarity indices are used to evaluate clustering algorithms, and choosing the best one for a particular task remains an open problem. We demonstrate that this problem is crucial: there are many disagreements among the…
This paper considers the matrix completion problem. We show that it is not necessary to assume joint incoherence, which is a standard but unintuitive and restrictive condition that is imposed by previous studies. This leads to a sample…
It is well known that most of the common clustering objectives are NP-hard to optimize. In practice, however, clustering is being routinely carried out. One approach for providing theoretical understanding of this seeming discrepancy is to…