We investigate the energy landscape of an alchemical system of point particles in which the parameters of the interparticle potential are treated as degrees of freedom. Using geometrical optimization, we locate minima and transition states on the landscape for pentamers. We show that it is easy to find the parameters that give the lowest energy minimum and that the distribution of minima on the alchemical landscape is concentrated in particular areas. In contrast to the usual changes to an energy landscape when adding more degrees of freedom, we find that introducing alchemical degrees of freedom can reduce the number of minima. Moreover, compared to landscapes of the same system with fixed parameters, these minima on the alchemical landscape are separated by high barriers. We classify transition states on the alchemical landscape by whether they become minima or remain transition states when the potential parameters are fixed at the stationary point value. We show that those that become minima have a significant alchemical component in the direction of the pathway, while those that remain as transition states can be characterized mainly in terms of atomic displacements.

中文翻译：

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五聚体簇的炼金术能源格局。

我们研究点粒子的炼金系统的能量分布，其中粒子间电势的参数被视为自由度。使用几何优化，我们可以在景观中找到五角体的最小值和过渡态。我们表明，很容易找到给出最低能量最小值的参数，并且炼金术领域的最小值分布集中在特定区域。与增加更多自由度时能量格局的通常变化相反，我们发现引入炼金术自由度可以减少极小值。此外，与具有固定参数的同一系统的景观相比，炼金术景观上的这些最小值被高障碍分隔开。当势参数固定在固定点值时，我们根据过渡状态变为最小值还是保持过渡状态来对过渡状态进行分类。我们表明，那些成为极小值的物质在通路方向上具有重要的炼金成分，而那些保留为过渡态的物质则主要可以通过原子位移来表征。