Related papers: Locating transition states using double-ended clas…
The 38-atom Lennard-Jones cluster has a paradigmatic double-funnel energy landscape. One funnel ends in the global minimum, a face-centred-cubic (fcc) truncated octahedron. At the bottom of the other funnel is the second lowest energy…
Metastable phases may be spontaneously formed from other metastable phases through nucleation. Here we demonstrate the spontaneous formation of a metastable phase from an unstable equilibrium by spinodal decomposition, which leads to a…
Employing the fractional derivatives, we construct a more elaborate classification of phase transitions compared to the original Ehrenfest classification. In this way, a thermodynamic system can even undergo a fractional-order phase…
We study quantum-classical escape-rate transitions for uniaxial and biaxial models with finite spins S=10 (such as Mn_12Ac and Fe_8) and S=100 by a direct numerical approach. At second-order transitions the level making a dominant…
We present ground-state calculations for laterally coupled quantum dots containing 2, 4, and 8 electrons. As our emphasis is on spin effects our results are obtained by applying spin-density functional theory (SDFT). By varying the distance…
In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we determine reaction pathways between the low energy isomers of one of these clusters,…
The conserved Swift-Hohenberg equation with cubic nonlinearity provides the simplest microscopic description of the thermodynamic transition from a fluid state to a crystalline state. The resulting phase field crystal model describes a…
We study the spin-$1/2$ two-dimensional Shastry-Sutherland spin model by exact diagonalization of clusters with periodic boundary conditions. We develop an improved level spectroscopic technique using energy gaps between states with…
This paper explores the phase space structures characterising transport for a double-well van der Waals potential surface. Trajectories are classified as inter-well, intra-well, and escaping-from-a-well to define different dynamical fates.…
The phase diagram, ($T,\rho$), of a finite, constrained, and classical system is built from the analysis of cluster distributions in phase and configurational space. The obtained phase diagram can be split in three regions. One, low density…
We find a series of topological phase transitions of increasing order, beyond the more standard second-order phase transition in a one-dimensional topological superconductor. The jumps in the order of the transitions depend on the range of…
The recent discovery of heavy-fermion superconductor UTe$_2$ has broadened the possibility of realizing exotic time-reversal-symmetry-breaking superconductivity. However, a comprehensive understanding of the topological phases in the…
Non-aligning self-propelled particles with purely repulsive excluded volume interactions undergo athermal motility-induced phase separation into a dilute gas and a dense cluster phase. Here, we use enhanced sampling computational methods…
We review various semiclassical models for strong-field physics. These semiclassical models employ ensembles of classical trajectories to simulate electron motion in the continuum after being released from an atom or molecule by an external…
In the framework of Landau theory of phase transitions one is interested to describe all the possible low symmetry ``superconducting'' phases allowed for a given superconductor crystal and to determine the conditions under which this…
Characterization of transient intermediate or transition states is crucial for the description of biomolecular folding pathways, which is however difficult in both experiments and computer simulations. Such transient states are typically of…
When two distinct ordered phases contact, the interface may exhibit rich and fascinating structures. Focusing on the Cylinder-Gyroid interface system, transition pathways connecting various interface morphologies are studied armed with the…
Quantum polarization is investigated by means of a trajectory picture based on the Bohmian formulation of quantum mechanics. Relevant examples of classical-like two-mode field states are thus examined, namely Glauber and SU(2) coherent…
Establishing the existence of periodic orbits is one of the crucial and most intricate topics in the study of dynamical systems, and over the years, many methods have been developed to this end. On the other hand, finding closed orbits in…
We consider a network model, embedded on the Manhattan lattice, of a quantum localisation problem belonging to symmetry class C. This arises in the context of quasiparticle dynamics in disordered spin-singlet superconductors which are…