相关论文: Global Potential Energy Minima of (H$_{2}$O)$_{n}$…

Low-energy reflectivity of electrons from single- and multi-layer graphene is examined both theoretically and experimentally. A series of minima in the reflectivity over the energy range of 0 - 8 eV are found, with the number of minima…

Let $G$ be a graph of order $n$ with eigenvalues $\lambda_1 \geq \cdots \geq\lambda_n$. Let \[s^+(G)=\sum_{\lambda_i>0} \lambda_i^2, \qquad s^-(G)=\sum_{\lambda_i<0} \lambda_i^2.\] The smaller value, $s(G)=\min\{s^+(G), s^-(G)\}$ is called…

In non-minimal Higgs mechanisms, one often needs to minimize highly symmetric Higgs potentials. Here we propose a geometric way of doing it, which, surprisingly, is often much more efficient than the usual method. By construction, it gives…

Accurate atomistic simulations of gas-surface scattering require potential energy surfaces that remain reliable over broad configurational and energetic ranges while retaining the efficiency needed for extensive trajectory sampling. Here,…

Using a fast and accurate neural network potential we are able to systematically explore the energy landscape of large unit cells of bulk magnesium oxide with the minima hopping method. The potential is trained with a focus on the…

Water at solid surfaces is key for many processes ranging from biological signal transduction to membrane separation and renewable energy conversion. However, under realistic conditions, which often include environmental and surface charge…

Monolayer and multilayer graphene are promising materials for applications such as electronic devices, sensors, energy generation and storage, and medicine. In order to perform large-scale atomistic simulations of the mechanical and thermal…

Using the Gaussian-03 for ab initio calculations, interactions of various acid molecules with a single water molecule were studied. The molecular and supermolecular optimized structures were found with the Becke-3-Lee-Yang-Parr…

Global optimization of atomistic structure rely on the generation of new candidate structures in order to drive the exploration of the potential energy surface (PES) in search for the global minimum energy (GM) structure. In this work, we…

Probabilistic graphical models with frustration exhibit rugged energy landscapes that trap iterative optimization dynamics. These landscapes are shaped not only by local interactions, but crucially also by the global loop structure of the…

Graphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen…

The electronic structure of benzene on graphite (0001) is computed using the GW approximation for the electron self-energy. The benzene quasiparticle energy gap is predicted to be 7.2 eV on graphite, substantially reduced from its…

An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows to understand important characteristics like thermodynamic,…

Using the Gaussian-03 for ab initio calculations, we have studied interaction of different acid molecules with a single water molecule. The molecular and supermolecular optimized structures were found with the Becke-3-Lee-Yang-Parr…

We present a first principles-quality potential energy surface (PES) describing the inter-atomic forces for hydrogen atoms interacting with free-standing graphene. The PES is a high-dimensional neural network potential that has been…

Let $S(G^\sigma)$ be the skew-adjacency matrix of an oriented graph $G^\sigma$. The skew energy of $G^\sigma$ is defined as the sum of all singular values of its skew-adjacency matrix $S(G^\sigma)$. In this paper, we first deduce an…

Disconnectivity graphs are used to visualize the minima and the lowest energy barriers between the minima of complex systems. They give an easy and intuitive understanding of the underlying energy landscape and, as such, are excellent tools…

We present a study the initial stages of ice growth on pristine and oxygen-functionalized highly oriented pyrolytic graphite (O-HOPG), combining low-temperature scanning tunneling microscopy (LT-STM) and machine-learning structural…

Theoretical design of global optimization algorithms can profitably utilize recent statistical mechanical treatments of potential energy surfaces (PES's). Here we analyze a particular method to explain its success in locating global minima…

Theoretical design of global optimization algorithms can profitably utilize recent statistical mechanical treatments of potential energy surfaces (PES's). Here we analyze the basin-hopping algorithm to explain its success in locating the…