Related papers: Probing potential energy surface exploration strat…
Network inference has been attracting increasing attention in several fields, notably systems biology, control engineering and biomedicine. To develop a therapy, it is essential to understand the connectivity of biochemical units and the…
A microscopic understanding of low-temperature thermodynamics and its relation to dynamical features such as a fragile-to-strong crossover (FSC) remains a central challenge in glass physics. Using swap Monte Carlo combined with a full…
The free energy landscape of the Sherrington-Kirkpatrik (SK) Ising spin glass is simple in the framework of the Thouless-Anderson-Palmer (TAP) equations as each solution (which are minima of the free energy) has associated with it a nearby…
The maximum-weight matching problem and the behavior of its energy landscape is numerically investigated. We apply a perturbation method adapted from the analysis of spin glasses. This gives inside into the complexity of the energy…
We present an efficient algorithm for calculating the minimum energy path (MEP) and energy barriers between local minima on a multidimensional potential energy surface (PES). Such paths play a central role in the understanding of transition…
The `lid' algorithm performs an exhaustive exploration of neighborhoods of local energy minima of energy landscapes. This paper describes an implementation of the algorithm, including issues of parallel performance and scalability. To…
The equilibrium state of a superfluid in a rotating cylindrical vessel is a vortex crystal -- an array of vortex lines which is stationary in the rotating frame. Experimental realisations of this behaviour typically show a sequence of…
Kinetic traps are a notorious problem in equilibrium statistical mechanics, where temperature quenches ultimately fail to bring the system to low energy configurations. Using multifarious self-assembly as a model system, we introduce a…
Multi-goal robot manipulation tasks with sparse rewards are difficult for reinforcement learning (RL) algorithms due to the inefficiency in collecting successful experiences. Recent algorithms such as Hindsight Experience Replay (HER)…
Strongly coupled immersed boundary (IB) methods solve the nonlinear fluid and structural equations of motion simultaneously for strongly enforcing the no-slip constraint on the body. Handling this constraint requires solving several large…
This paper studies the inverse problem related to the identification of the flexural stiffness of an Euler Bernoulli beam in order to reconstruct its profile starting from available response data. The proposed identification procedure makes…
This paper proposes energy-efficient coordinated beamforming strategies for multi-cell multi-user multiple-input single-output system. We consider a practical power consumption model, where part of the consumed power depends on the base…
By performing a stochastic dynamic in a space of Slater determinants, the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has been able to obtain energies which are essentially free from systematic error to the basis set…
Popular methods for identifying transition paths between energy minima, such as the nudged elastic band and string methods, typically do not incorporate potential energy curvature information, leading to slow relaxation to the minimum…
In this article we introduce a multi-modal variational method to analytically estimate the full number- and corresponding energy-density profile of a spin-1 Bose-Einstein condensate (BEC) for a number of particles as low as 500 under…
It is analyzed whether the potential energy landscape of a glass-forming system can be effectively mapped on a random model which is described in statistical terms. For this purpose we generalize the simple trap model of Bouchaud and…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
We describe a new technique for computing lower-bounds on the minimum energy configuration of a planar Markov Random Field (MRF). Our method successively adds large numbers of constraints and enforces consistency over binary projections of…
Protein folding is analyzed using a replica variational formalism to investigate some free energy landscape characteristics relevant for dynamics. A random contact interaction model that satisfies the minimum frustration principle is used…
We introduce a `virtual-move' Monte Carlo (VMMC) algorithm for systems of pairwise-interacting particles. This algorithm facilitates the simulation of particles possessing attractions of short range and arbitrary strength and geometry, an…