Related papers: Physical perspectives on the global optimization o…
We study the optimal packing of short, hard spherocylinders confined to lie tangential to a spherical surface, using simulated annealing and molecular dynamics simulations. For clusters of up to twelve particles, we map out the changes in…
The lack of reliable atomic data can be a severe limitation in astrophysical modelling, in particular of events such as kilonovae that require information on all neutron-capture elements across a wide range of ionization stages. Notably,…
Theoretical research into many-body quantum systems has mostly focused on regular structures which have a small, simple unit cell and where a vanishingly small number of pairs of the constituents directly interact. Motivated by advances in…
A theory of structure is formulated for systems of many structureless classical particles with stable local interactions in Euclidean space. Such systems are shown to have their structure in thermodynamic equilibrium determined exactly by a…
There is a very natural map from the configuration space of n distinct points in Euclidean 3-space into the flag manifold U(n)/U(1)^n, which is compatible with the action of the symmetric group. The map is well-defined for all…
We numerically study the potential energy landscape of a fragile glassy system and find that the dynamic crossover corresponding to the glass transition is actually the effect of an underlying geometric transition caused by a qualitative…
In the present work, a new computational framework for structural topology optimization based on the concept of moving deformable components is proposed. Compared with the traditional pixel or node point-based solution framework, the…
For the classical N-body problem, an approach is proposed based on the introduction of some natural in the physical sense optimization problems of mathematical programming for finding a conditional minimum for the characteristics of the…
This paper presents a series of general results about the optimal estimation of physical transformations in a given symmetry group. In particular, it is shown how the different symmetries of the problem determine different properties of the…
Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy-volume curve, fitting an equation of state around the equilibrium cell volume. This is a…
We explore whether the topology of energy landscapes in chemical systems obeys any rules and what these rules are. To answer this and related questions we use several tools: (i)Reduced energy surface and its density of states, (ii)…
In this study, we describe a procedure of topology optimization in the framework of the linear Boltzmann equation, implemented using a reference Monte-Carlo particle transport code. This procedure can design complex structures that optimize…
Predicting which crystalline modifications can be present in a chemical system requires the global exploration of its energy landscape. Due to the large computational effort involved, in the past this search for sufficiently stable minima…
An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical…
The understanding of clustering aspects at the ground state of nuclei and in fast rotating ones within the framework of covariant density functional theory has been reviewed and reanalyzed. The appearance of many exotic nuclear shapes in…
We discuss implications of the fundamental plane parameters of clusters of galaxies derived from combined optical and X-ray data of a sample of 78 nearby clusters. In particular, we investigate the dependence of these parameters on the…
This paper presents a new method of constructing physical models in a geophysical inverse problem, when there are only a few possible physical property values in the model and they are reasonably known but the geometry of the target is…
We suggest an iterative quantum protocol, allowing to solve optimization problems with a glassy energy landscape. It is based on a periodic cycling around the tricritical point of the many-body localization transition. This ensures that…
It is known that quantum computers, if available, would allow an exponential decrease in the computational cost of quantum simulations. We extend this result to show that the computation of molecular properties (energy derivatives) could…
Combination of a construction of unambiguous quantum conditions out of the conventional one and a simultaneous quantization of the positions, momenta, angular momenta and Hamiltonian leads to the geometric potential given by the so-called…