Related papers: Potential Energy Landscape in Lennard-Jones binary…
A binary mixture of oppositely charged components confined to a plane such as cationic and anionic lipid bilayers may exhibit local segregation. The relative strength of the net short range interactions, which favors macroscopic…
We investigate the dynamics of a binary mixture Lennard-Jones system of different system sizes with respect to the importance of the properties of the underlying potential energy landscape (PEL). We show that the dynamics of small systems…
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…
I derive the most general quantization condition for energy eigenvalues of two interacting baryons in a finite cubic volume when arbitrary twisted boundary conditions are imposed on their finite-volume wavefunctions. These quantization…
Parametrizing energy functions for ionic systems can be challenging. Here, the total energy function for an eutectic system consisting of water, SCN$^-$, K$^+$ and acetamide is improved vis-a-vis experimentally measured properties. Given…
Via computer simulations of the standard binary Lennard-Jones glass former we have obtained in a systematic way a large set of close-by pairs of minima on the potential energy landscape, i.e. double-well potentials (DWP). We analyze this…
We numerically investigate the aging dynamics of a monatomic Lennard-Jones glass, focusing on the topology of the potential energy landscape which, to this aim, has been partitioned in basins of attraction of stationary points (saddles and…
The Hubbard model provides a simple framework in which one can study how certain aspects of the electronic structure of strongly interacting systems can be tuned to optimize the superconducting pairing correlations and how these changes…
We revisit the one-dimensional attractive Hubbard model by using the Bethe-ansatz based density-functional theory and density-matrix renormalization method. The ground-state properties of this model are discussed in details for different…
Structural excitations of model Lennard-Jones glass systems are investigated using the Activation-Relaxation-Technique (ART), which explores the potential energy landscape of a local minimum energy configuration by converging to a nearby…
The dynamics of the expansion of a Lennard-Jones system, initially confined at high density and subsequently expanding freely in the vacuum, is confronted to an expanding statistical ensemble, derived in the diluted quasi-ideal Boltzmann…
We solved the mode-coupling equations for the Kob-Andersen binary mixture using the structure factors calculated from Brownian dynamics simulations of the same system. We found, as was previously observed, that the mode-coupling…
Accurate, yet computationally efficient energy functions are essential for state-of-the art molecular dynamics (MD) studies of condensed phase systems. Here, a generic workflow based on a combination of machine learning-based and empirical…
We employed a machine-learning assisted approach to search for superconducting hydrides under ambient pressure within an extensive dataset comprising over 150 000 compounds. Our investigation yielded around 50 systems with transition…
The ground state of interlayer Josephson vortex systems is investigated on the basis of a simplified Lawrence-Doniach model in which spatial dependence of the gauge field and the amplitude of superconducting order parameter is not taken…
We simulate numerically the dynamics of strongly correlated bosons in a two-leg ladder subject to a time-dependent energy bias between the two chains. When all atoms are initially in the leg with higher energy, we find a drastic reduction…
The existence of potential energy landscape in the glass transition has been theoretically proved using the recursive equation of reinforce-restraint of self-similar 8 orders of Lennard-Jones (L-J) potential fluctuations. The stability…
A Lennard--Jones model of a binary dense liquid (A,B) with a symmetrical miscibility gap is investigated by means of computer simulation methods. Semigrand--canonical Monte Carlo simulations yield the phase diagram in the $T$--$x$ plane…
The energy spectrum, spectral density and phase diagrams have been obtained for two-sublattice hard-core boson model in frames of random phase approximation approach. Reconstruction of boson spectrum at the change of temperature, chemical…
Superconductivity is usually assumed to arise from attractive interaction. In this work we show that strong pairing is possible soley from kinetic energy even without a net attraction. We demonstrate a high-temperature kinetic…