Related papers: Locating transition states using double-ended clas…
Locating transition states is crucial for investigating transition mechanisms in wide-ranging phenomena, from atomistic to macroscale systems. Existing methods, however, can struggle in problems with a large number of degrees of freedom,…
Structural and static properties of a classical two-dimensional (2D) system consisting of a finite number of charged particles which are laterally confined by a parabolic potential are investigated by Monte Carlo (MC) simulations and the…
A new method, dual-space cluster expansion, is proposed to study classical phases transitions in the continuum. It relies on replacing the particle positions as integration variables by the momenta of the relative displacements of particle…
We develop an efficient numerical algorithm for the identification of a large number of saddle points of the potential energy function of Lennard- Jones clusters. Knowledge of the saddle points allows us to find many thousand adjacent…
When superimposing the potentials of external fields on the Coulomb potential of the hydrogen atom a saddle point appears, which is called the Stark saddle point. For energies slightly above the saddle point energy one can find classical…
We present a new and efficient method for computing the transition pathways, free energy barriers, and transition rates in complex systems with relatively smooth energy landscapes. The method proceeds by evolving strings, i.e. smooth curves…
Lennard-Jones clusters, while an easy system, have a significant number of non equivalent configurations that increases rapidly with the number of atoms in the cluster. Here, we aim at determining the cluster partition function; we use the…
Semiclassical methods are extremely important in the subjects of wave packet and coherent state dynamics. Unfortunately, these essentially saddle point approximations are considered nearly impossible to carry out in detail for systems with…
The ground-state of two-dimensional (2D) systems of classical particles interacting pairwisely by the generalized Lennard-Jones potential is studied. Taking the surface area per particle $A$ as a free parameter and restricting oneself to…
We consider a Hamiltonian system made of $N$ classical particles moving in two dimensions, coupled via an {\it infinite-range interaction} gauged by a parameter $A$. This system shows a low energy phase with most of the particles trapped in…
Relaxation phenomena in glasses can be related to jump processes between different minima of the potential energy in the configuration space. These transitions play a key role in the low temperature regime, giving rise to tunneling systems…
This paper examines the complex trajectories of a classical particle in the potential V(x)=-cos(x). Almost all the trajectories describe a particle that hops from one well to another in an erratic fashion. However, it is shown analytically…
Transition states and minimum energy paths are essential to understand and predict chemical reactivity. Double-ended methods represent a standard approach for their determination. We introduce a new double-ended method that optimizes…
In this work, we report a stable ordered structure -- the cubic FDDD phase -- that has not previously been identified in the Landau-Brazovskii (LB) model, a fundamental and important model for studying crystals and their phase transitions.…
A two-dimensional (2D) topological semimetal is characterized by the nodal points in its low-energy band structure. While the linear nodal points have been extensively studied, especially in the context of graphene, the realm beyond linear…
Schemes for two-dimensional (2D) and three-dimensional (3D) atomic states localization in a five level M-type system using standing-wave laser fields are presented. In the upper two levels of the system we see a `coupled' localization for…
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…
Classifying phase transitions is a fundamental and complex challenge in condensed matter physics. This work proposes a framework for identifying quantum phase transitions by combining classical shadows with unsupervised machine learning. We…
This paper studies how to find compact state embeddings from high-dimensional Markov state trajectories, where the transition kernel has a small intrinsic rank. In the spirit of diffusion map, we propose an efficient method for learning a…
The properties of higher-index saddle points have been invoked in recent theories of the dynamics of supercooled liquids. Here we examine in detail a mapping of configurations to saddle points using minimization of $|\nabla E|^2$, which has…