相关论文: Phase behaviour of empirical potentials of titaniu…
We use the results derived in the framework of the replica approach to study the liquid-glass thermodynamic transition. The main results are rederived without using replicas and applied to the study of the Lennard-Jones binary mixture…
We report a computer-simulation study of the equilibrium phase diagram of a three-dimensional system of particles with a repulsive step potential. Using free-energy calculations, we have determined the equilibrium phase diagram of this…
In an effort to develop a chemically reactive interaction potential suitable for application to the study of conventional, organic explosives, we have modified the diatomic AB potential of Brenner et al. such that it exhibits improved…
We evaluate, by means of molecular dynamics simulations employing a realistic DNA coarse-grained model, the phase behaviour and the structural and dynamic properties of tetravalent DNA nanostars, i.e. nanoconstructs completely made of DNA.…
We analyze the properties of a Lennard-Jones system at the level of the potential energy landscape. After an exhaustive investigation of the topological features of the landscape of the systems, obtained studying small size sample, we…
The ground state phase diagram is determined for the frustrated classical Heisenberg chain with added nearest-neighbor biquadratic exchange interactions. There appear ferromagnetic, incommensurate-spiral, and up-up-down-down phases; a…
The determination of the Landau free energy (the grand thermodynamic potential) by a perturbation theory is advanced to arbitrary order for the specific case of non-interacting fermionic systems perturbed by a one-particle potential.…
Asymptotic levels of the A $^1\Sigma_u^+$ state of the two isotopomers $^{39}{\rm K}_2$ and $^{39}{\rm K}^{41}{\rm K}$ up to the dissociation limit are investigated with a Doppler-free high resolution laser-spectroscopic experiment in a…
We present a stability analysis of the 2D t-t' Hubbard model on a square lattice for various values of the next-nearest-neighbor hopping t' and electron concentration. Using the free energy expression, derived by means of the flow equations…
Point defects in self-assembled crystals, such as vacancies and interstitials, attract each other and form stable clusters. This leads to a phase separation between perfect crystalline structures and defect conglomerates at low…
We extend the Becke-Johnson approximation [J. Chem. Phys. 124, 221101 (2006)] of the exchange potential to two dimensions. We prove and demonstrate that a direct extension of the underlying formalism may lead to divergent behavior of the…
We study the critical behavior of the random q-state Potts model in the large-q limit on the diamond hierarchical lattice with an effective dimensionality $d_{\rm eff} > 2$. By varying the temperature and the strength of the frustration the…
The calculation of the interfacial free energy between two thermodynamic phases is crucial across various fields, including materials science, chemistry, and condensed matter physics. In this study, we apply an existing thermodynamic…
It was recently proposed to use the stray magnetic fields of superconducting vortex lattices to trap ultracold atoms for building quantum emulators. This calls for new methods for engineering and manipulating of the vortex states. One of…
We introduce a framework to investigate ab-initio the dynamics of rare thermally activated reactions. The electronic degrees of freedom are described at the quantum-mechanical level in the Born-Oppenheimer approximation, while the nuclear…
We present an efficient local hybrid Monte-Carlo algorithm to investigate G(2) gluodynamics with and without Higgs field in 3 and 4 dimensions. Additionaly we implemented a modified version of the multi-level L\"uscher-Weisz algorithm with…
The evaluation of phase stabilities of unstable elemental phases is a long-standing problem in the computational assessment of phase diagrams. Here we tackle this problem by explicitly calculating phase diagrams of intermetallic systems…
We present a phase field theory for binary crystal nucleation. In the one-component limit, quantitative agreement is achieved with computer simulations (Lennard-Jones system) and experiments (ice-water system) using model parameters…
There have existed for a long time a paradigm that TiO phases at ambient conditions are stable only if structural vacancies are available. Using an evolutionary algorithm, we perform an ab initio search of possible zero-temperature…
We show that in two dimensions (2D) a systematic expansion of the self-energy and the effective interaction of the dilute electron gas in powers of the two-body T-matrix T_0 can be generated from the exact hierarchy of functional…