相关论文: Phase behaviour of empirical potentials of titaniu…
Extensive experimental studies have shown that numerous ordered phases can be formed via the self-assembly of T-shaped liquid crystalline molecules (TLCMs) composed of a rigid backbone, two flexible end chains and a flexible side chain.…
A thermodynamically consistent phase-field model is introduced for simulating multicellular deformation, and aggregation under flow conditions. In particular, a Lennard-Jones type potential is proposed under the phase-field framework for…
Different computational techniques in combination with molecular dynamics computer simulation are used to to determine the wall-liquid and the wall-crystal interfacial free energies of a modified Lennard-Jones (LJ) system in contact with a…
Phase transitions in a modified Nishimori model, including the model considered by Kitatani, on a two-dimensional square lattice are investigated using a tensor-network-based sampling scheme. In this model, generating bond configurations is…
Self-accelerating Airy matter waves offer a clean setting to access the cubic Kennard phase. Here we reconstruct the relative phase of simulated Airy-shaped Bose-Einstein condensates in free space, a regime approached in microgravity, from…
A recent paper [V. L. Campo et. al., Phys. Rev. Lett. 99, 240403 (2007) has proposed a two-parameter scaling method to determine the phase diagram of the fermionic Hubbard model from optical lattice experiments. Motivated by this proposal,…
The high-temperature cubic-tetragonal phase transition of pure stoichiometric zirconia is studied by molecular dynamics (MD) simulations and within the framework of the Landau theory of phase transformations. The interatomic forces are…
An unusual metallic phase is proven to develop in the one dimensional ionic Hubbard model, at half-filling and zero magnetization, at intermediate electron-electron repulsion $U$ when second neighbors hopping is allowed and tuned close to a…
The recent realization of mixed-dimensional systems of cold atoms has attracted much attention from both experimentalists and theorists. Different effective interactions and novel correlated quantum many-body phases may be engineered in…
An imaginary-time nonuniform mesh method is presented and used to find the first 50 eigenstates and energies of up to five strongly interacting spinless quantum Lennard-Jones particles trapped in a one-dimensional harmonic potential. We…
The phase structure of 2-dimensional topological insulators under a sufficiently strong electron-electron interaction is investigated. The effective theory is constructed by extending the idea of the Kane-Mele model on the graphenelike…
We present a detailed study of the phase diagram of the Kitaev-Hubbard chain, that is the Kitaev chain in the presence of a nearest-neighbour density-density interaction, using both analytical techniques as well as DMRG. In the case of a…
We develop a Genetic Programming-based methodology that enables discovery of novel functional forms for classical inter-atomic force-fields, used in molecular dynamics simulations. Unlike previous efforts in the field, that fit only the…
A number of simple pair interaction potentials of the carbon dioxide molecule are investigated and found to underestimate the magnitude of the second virial coefficient in the temperature interval 220 K to 448 K by up to 20%. Also the third…
An interatomic potential for the diamond and graphite phases of carbon has been created using a neural-network (NN) representation of the ab initio potential energy surface. The NN potential combines the accuracy of a first-principle…
We show that topological phases with fractional excitations can occur in two-dimensional ultracold dipolar gases on a particular class of optical lattices. Due to the dipolar interaction and lattice confinement, a quantum dimer model…
We introduce a massively parallel replica-exchange grand-canonical sampling algorithm to simulate materials at realistic conditions, in particular surfaces and clusters in reactive atmospheres. Its purpose is to determine in an automated…
It is shown that the Newton-Sabatier procedure for inverting the fixed-energy phase shifts for a potential is not an inversion method but a parameter-fitting procedure. Theoretically there is no guarantee that this procedure is applicable…
In a previous work a model was proposed for the phase transitions of crystals with localized magnetic moments which at low temperature have a "conical" arrangement that at higher T transforms into a more symmetrical structure (depending on…
In order to study the performance of interatomic potentials and their reliability at higher pressures, the phase diagram of four different embedded-atom type potential models of iron is compared. The calculations were done by the nested…