Related papers: Global Potential Energy Minima of (H$_{2}$O)$_{n}$…
The water-graphite interaction potential proposed recently (Gonz\'alez et al.\emph{J. Phys. Chem. C} \textbf{2007}, \emph{111}, 14862), the three TIP$N$P ($N=3,\:4,\:5$) water-water interaction models, and basin-hopping global optimization…
The interaction energy between a water molecule and graphitic structured clusters terminated by hydrogen atoms is analyzed by ab initio methods and decomposed into electrostatic, induction, Pauli repulsion, and correlation energy…
Locating the global minimum of a complex potential energy surface is facilitated by considering a homotopy, namely a family of surfaces that interpolate continuously from an arbitrary initial potential to the system under consideration.…
Detailed semi-empirical interaction potential calculations are performed to determine the potential energy surface experienced by the molecules CO, HCN, H2O and H2CO, when adsorbed on the basal plane (0001) of graphite at low temperature.…
The determination of the most stable structures of metal clusters supported at solid surfaces by computer simulations represents a formidable challenge due to the complexity of the potential-energy surface. Here we combine a…
Disconnectivity graphs are used to characterize the potential energy surfaces of Lennard-Jones clusters containing 13, 19, 31, 38, 55 and 75 atoms. This set includes members which exhibit either one or two `funnels' whose low-energy regions…
We describe a global optimization technique using `basin-hopping' in which the potential energy surface is transformed into a collection of interpenetrating staircases. This method has been designed to exploit the features which recent work…
Recently, Locatelli and Schoen proposed a transformation of the potential energy that aids the global optimization of Lennard-Jones clusters with non-icosahedral global minima. These cases are particularly difficult to optimize because the…
Minimal surfaces in $\mathbb{R}^n$ can be locally approximated by graphs of harmonic functions, i.e., functions that are critical points of the Dirichlet energy, but no analogous theorem is known for $H$-minimal surfaces in the…
Let $G$ be a simple connected graph on $n$ vertices, and let $\lambda_1(G),\lambda_2(G),\ldots,\lambda_n(G)$ be the eigenvalues of its adjacency matrix $A(G)$. For $p>0$, define the $p$-energy of $G$ by $\mathcal E_p(G)=\sum_{i=1}^n…
By merging bottom-up and top-down strategies we tailor graphene's electronic properties within nanometer accuracy, which opens up the possibility to design optical and plasmonic circuitries at will. In a first step, graphene electronic…
The energetics of transformation of a planar fragment of a graphite monolayer into a spherical cluster is studied. The path considered is that a flat cluster rolls up into a segment of a spherical shell. The energy landscape of the process…
Sodium atoms and clusters (N<5) on graphite (0001) are studied using density functional theory, pseudopotentials and periodic boundary conditions. A single Na atom is observed to bind at a hollow site 2.45 A above the surface with an…
We present a novel method, which we call dual minima hopping method (DMHM), that allows us to find the global minimum of the potential energy surface (PES) within density functional theory for systems where a fast but less accurate…
Let $G$ be a simple undirected graph, and $G^\phi$ be a mixed graph of $G$ with the generalized orientation $\phi$ and Hermitian-adjacency matrix $H(G^\phi)$. Then $G$ is called the underlying graph of $G^\phi$. The Hermitian energy of the…
This paper presents two new adiabatic, global potential energy surfaces (PESs) for the two lowest $^3A'$ and $^3A''$ electronic states of the O($^3P$)+H$_2$ system. For each of these states, ab initio electronic energies were calculated for…
A detailed characterization of the interaction between the most abundant molecules in air is important for the understanding of a variety of phenomena in atmospherical science. A completely {\em ab initio} global potential energy surface…
In this report we present a theoretical investigation of the potential-energy diagram for water formation from adsorbed O and H species on Rh(111) and Pt(111) surfaces. The study is based on accurate first-principles calculations applying…
The existence of compactly supported global minimisers for continuum models of particles interacting through a potential is shown under almost optimal hypotheses. The main assumption on the potential is that it is catastrophic, or not…
We use computer simulation to investigate the topology of the potential energy $V(\{{\bf R}\})$ and to search for doublewell potential's (DWP) in a model glass . By a sequence of Newtonian and dissipative dynamics we find different minima…