Related papers: Energy Landscapes for Digital Alchemy
A phenomenological free energy model is proposed to describe the behavior of smectic liquid crystals, an intermediate phase that exhibits orientational order and layering at the molecular scale. Advantageous properties render the functional…
How useful it is to think about the potential energy landscape of a complex many-body system depends in large measure on how direct the connection is to the system's dynamics. In this paper we show that, within what we call the potential…
We use energy landscape methods to investigate the response of a supercooled liquid to random pinning. We classify the structural similarity of different energy minima using a measure of overlap. This analysis reveals a correspondence…
We develop a framework for understanding the difference between strong and fragile behavior in the dynamics of glass-forming liquids from the properties of the potential energy landscape. Our approach is based on a master equation…
We formally extend the energy landscape approach for the thermodynamics of liquids to account for saddle points. By considering the extensive nature of macroscopic potential energies, we derive the scaling behavior of saddles with system…
Exploratory landscape analysis and fitness landscape analysis in general have been pivotal in facilitating problem understanding, algorithm design and endeavors such as automated algorithm selection and configuration. These techniques have…
We present the energetic aspect of open systems which may exchange particles with their environments. Our attention shall be paid to the scale that the motion of the particles is described by the classical Langevin dynamics. Along a…
Many biological, chemical, and physical systems are underpinned by stochastic transitions between equilibrium states in a potential energy. Here, we consider such transitions in a minimal model with two possible competing pathways, both…
Enhanced sampling techniques have become an essential tool in computational chemistry and physics, where they are applied to sample activated processes that occur on a time scale that is inaccessible to conventional simulations. Despite…
Predicting which crystalline modifications can be present in a chemical system requires the global exploration of its energy landscape. Due to the large computational effort involved, in the past this search for sufficiently stable minima…
Configurational states that are to be associated, according to Goldstein, with the basins in the potential energy landscape cannot be characterized by any particular basin identifier such as the basin minima, the lowest barrier, the most…
Standard variational methods tend to obtain upper bounds on the ground state energy of quantum many-body systems. Here we study a complementary method that determines lower bounds on the ground state energy in a systematic fashion, scales…
Free energy landscapes decisively determine the progress of enzymatically catalyzed reactions[1]. Time-resolved macromolecular crystallography unifies transient-state kinetics with structure determination [2-4] because both can be…
Robust quantum control is crucial for realizing practical quantum technologies. Energy landscape shaping offers an alternative to conventional dynamic control, providing theoretically enhanced robustness and simplifying implementation for…
In recent years, significant advancements in computational methods have dramatically enhanced the precision in determining the energetic ranking of different phases of molecular crystals. The developments mainly focused on providing…
Alchemical free energy calculations are a useful tool for predicting free energy differences associated with the transfer of molecules from one environment to another. The hallmark of these methods is the use of "bridging" potential energy…
The energy landscape dictates pathways and outcomes in supramolecular selfassembly, yet harnessing it from the nano to the macro scales remains a major challenge. Here, we demonstrate liquid liquid phase separation (LLPS) as a powerful tool…
We perform a comprehensive survey of the potential energy landscapes of 13-atom Morse clusters, and describe how they can be characterized and visualized. Our aim is to detail how the global features of the funnel-like surface change with…
The knowledge of the Free Energy Landscape topology is the essential key to understand many biochemical processes. The determination of the conformers of a protein and their basins of attraction takes a central role for studying molecular…
We apply a recently proposed criterion for the existence of phase transitions, which is based on the properties of the saddles of the energy landscape, to a simplified model of a system with gravitational interactions, referred to as the…