相关论文: Generalized critical points analysis of acetylene …
Coupled length and time scales determine the dynamic behavior of polymers and underlie their unique viscoelastic properties. To resolve the long-time dynamics it is imperative to determine which time and length scales must be correctly…
We investigate the presence of topological twistons in crystalline polyethylene. We describe crystalline polyethylene with a model that couples the torsional and longitudinal degrees of freedom of the polymeric chain by means of a system of…
We present a novel method for the simulation of the vibration-induced autoionization dynamics in molecular anions in the framework of the quantum-classical surface hopping approach. Classical trajectories starting from quantum initial…
We study active Brownian particles as a paradigm for genuine non-equilibrium phase transitions. Access to the critical point in computer simulations is obstructed by the fact that the density is conserved. We propose a modification of…
The behavior of polyatomic molecules around their equilibrium positions can be regarded as quantum coupled anharmonic oscillators. Solving the corresponding Schr\"odinger equations can interpret or predict experimental spectra of molecules.…
At room temperature, low frequency vibrations at far-infrared frequencies are thermally excited ($k_B T > h \nu$) and not restricted to harmonic fluctuations around a single potential energy minimum. For folded proteins, these intrinsically…
We study the dynamics of four families of methods obtained with a weight function from a convex combination of Newton's method and a Newton-Halley type method on polynomials with two roots. We find the analytical expressions for the fixed…
We propose to combine the nonlinear scaling fields associated with the high-temperature (HT) fixed point, with those associated with the unstable fixed point, in order to calculate the susceptibility and other thermodynamic quantities. The…
Analyzing in detail the first corrections to the scaling hypothesis, we develop accelerated methods for the determination of critical points from finite size data. The output of these procedures are sequences of pseudo-critical points which…
The content of this contribution is based on the course on numerical analysis techniques for non-linear dynamics. After introducing basic concepts as the visual analysis of trajectories in phase space and the importance of the nature of…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
The Boltzmann distribution encodes our subjective knowledge of the configuration in a classical lattice model, given only its Hamiltonian. If we acquire further information about the configuration from measurement, our knowledge is updated…
A system of phase-field equations with strong-coupling through state and gradient dependent non-diagonal mobility matrices is studied. Existence of weak solutions is established by the Galerkin approximation and a-priori estimates in strong…
The limiting slow dynamics of slow-fast, piecewise-linear, continuous systems of ODEs occurs on critical manifolds that are piecewise-linear. At points of non-differentiability, such manifolds are not normally hyperbolic and so the…
The eigenvector expansion developed in the preceding paper for a system of damped linear oscillators is extended to critical points, where eigenvectors merge and the time-evolution operator $H$ assumes a Jordan-block structure. The…
High-level quantum-chemical calculations are reported at the MP2 and CCSD(T) levels of theory for the equilibrium structure and the harmonic and anharmonic force fields of diacetylene, HCCCCH. The calculations were performed employing…
For the discovery of the QCD critical point it is crucial to develop dynamical models of the fluctuations of the net-baryon number that can be embedded in simulations of heavy-ion collisions. In this proceeding, we study the dynamical…
Living systems operate far from thermodynamic equilibrium. Enzymatic activity can induce broken detailed balance at the molecular scale. This molecular scale breaking of detailed balance is crucial to achieve biological functions such as…
We study the critical dynamics of a real scalar field in two dimensions near a continuous phase transition. We have built up and solved Dynamical Renormalization Group equations at one-loop approximation. We have found that, different form…
A recent model to analyze the Center of Pressure trajectories is based on the fractional Brownian motion. By doing so, one note that standing still is describe by different mechanisms following the frequency. Previous studies exhibit the…