相关论文: Complex step-size dependences in tracking a simple…

Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the…

Cellular regulatory dynamics is driven by large and intricate networks of interactions at the molecular scale, whose sheer size obfuscates understanding. In light of limited experimental data, many parameters of such dynamics are unknown,…

Some recent work pointed out the usefulness of taking a large-deviation perspective when trying to extract anything resembling a macroscopic order parameter from a computer simulation. In this paper we note that the end-to-end distance of…

The adiabatic approximation in open systems is formulated through the effective Hamiltonian approach. By introducing an ancilla, we embed the open system dynamics into a non-Hermitian quantum dynamics of a composite system, the adiabatic…

This paper deals with the numerical integration of Hamiltonian systems in which a stiff anharmonic potential causes highly oscillatory solution behavior with solution-dependent frequencies. The impulse method, which uses micro- and…

There are many problems in biochemistry that are difficult to study experimentally. Simulation methods are appealing due to direct availability of atomic coordinates as a function of time. However, direct molecular simulations are…

Statistical mechanical systems at and near their points of phase transition are expected to exhibit rich, fractal-like behaviour that is independent of the small-scale details of the system but depends strongly on the dimension in which the…

For multi-level time-dependent quantum systems one can construct superadiabatic representations in which the coupling between separated levels is exponentially small in the adiabatic limit. Based on results from [BeTe1] for special…

We study an autocatalytic system consisting of several interacting chemical species. We observe a strong dependence of the concentrations of the chemicals on the size of the system. This dependence is caused by the discrete nature of the…

We give a nontechnical description of the behaviour of dynamical systems governed by two distinct time scales. We discuss in particular memory effects, such as bifurcation delay and hysteresis, and comment the scaling behaviour of…

In order to examine the influence of system dynamics on sliding friction, we introduce the so-called micro-walking machine. This model consists of a rigid body with a number of elastic contact spots that is pulled by a constantly moving…

Dynamic heterogeneity is expected to be a key concept for understanding the origin of slow dynamics near the glass transition. In previous studies, quantitative evaluations of dynamic heterogeneity have been attempted using two different…

The adiabatic theorem in quantum mechanics implies that if a system is in a discrete eigenstate of a Hamiltonian and the Hamiltonian evolves in time arbitrarily slowly, the system will remain in the corresponding eigenstate of the evolved…

The study of quantum mechanical few-body systems is a century old pursuit relevant to countless subfields of physics. While the two-body problem is generally considered to be well-understood theoretically and numerically, venturing to three…

Interaction models describe the exchange of messages between the different components of distributed systems. We have previously defined a small-step operational semantics for interaction models. The paper extends this work by presenting an…

We experimentally examine the dynamics of two-particle collisions occuring on a surface. We find that in two-particle collisions a standard coefficient of restitution model may not capture crucial dynamics of this system. Instead, for a…

Molecular dynamics (MD) simulations and computer-aided drug design (CADD) have advanced substantially over the past two decades, thanks to continuous computer hardware and software improvements. Given these advancements, MD simulations are…

Large-scale computer experiments are becoming increasingly important in science. A multi-step procedure is introduced to statisticians for modeling such experiments, which builds an accurate interpolator in multiple steps. In practice, the…

The dynamics of phase transitions plays a crucial r\^ole in the so-called interface between high energy particle physics and cosmology. Many of the interesting results generated during the last fifteen years or so rely on simplified…

In a quantum system with a smoothly and slowly varying Hamiltonian, which approaches a constant operator at times $t\to \pm \infty$, the transition probabilities between adiabatic states are exponentially small. They are characterized by an…