Related papers: How accurate is molecular dynamics?
The accurate computational study of wavepacket nuclear dynamics is considered to be a classically intractable problem, particularly with increasing dimensions. Here we present two algorithms that, in conjunction with other methods developed…
Current dynamical control based on the bang-bang control mechanism involving various types of pulse sequences is essentially a perturbative theory. This paper presents a non-perturbative dynamical control approach based on the exact…
Quantum mechanics is derived as an application of the method of maximum entropy. No appeal is made to any underlying classical action principle whether deterministic or stochastic. Instead, the basic assumption is that in addition to the…
Employing a recently developed method that is numerically accurate within a model space simulating the real-time dynamics of few-body systems interacting with macroscopic environmental quantum fields, we analyze the full dynamics of an…
We analyze the quantum states of two atoms in a combined harmonic oscillator and periodic lattice trap in one spatial dimension. In the case of tight-binding and only nearest neighbor tunneling, the equations of motion are conveniently…
The method of molecular dynamics is used to study behavior of a ultracold non-ideal ion-electron Be plasma in a uniform magnetic field. Our simulations yield an estimate for the rate of electron-ion collisions which is…
A general method is discussed to obtain Markovian master equations which describe the interaction with the environment in a microscopic and non-perturbative fashion. It is based on combining time-dependent scattering theory with the concept…
A quantum system subject to an external perturbation can experience leakage between uncoupled regions of its energy spectrum separated by a gap. To quantify this phenomenon, we present two complementary results. First, we establish…
A numerically exact Monte Carlo scheme for calculation of open quantum system dynamics is proposed and implemented. The method consists of a Monte-Carlo summation of a perturbation expansion in terms of trajectories in Liouville phase-space…
Realistic models of biological processes typically involve interacting components on multiple scales, driven by changing environment and inherent stochasticity. Such models are often analytically and numerically intractable. We revisit a…
Based on the quantum trajectory approach, we extend the Born-Oppenheimer (BO) approximation from closed quantum system to open quantum system, where the open quantum system is described by a master equation in Lindblad form. The BO…
It has been assumed that it is possible to approximate the interactions of quantized BPS solitons by quantising a dynamical system induced on a moduli space of soliton parameters. General properties of the reduction of quantum systems by a…
Modern experiments using nanoscale devices come ever closer to bridging the divide between the quantum and classical realms, bringing experimental tests of objective collapse theories that propose alterations to Schr\"{o}dinger's equation…
The reduction of high-dimensional systems to effective models on a smaller set of variables is an essential task in many areas of science. For stochastic dynamics governed by diffusion processes, a general procedure to find effective…
Non-Markovian effects are important in modeling the behavior of open quantum systems arising in solid-state physics, quantum optics as well as in study of biological and chemical systems. The non-Markovian environment is often approximated…
An open problem in numerical analysis is to explain why molecular dynamics works. The difficulty is that numerical trajectories are only accurate for very short times, whereas the simulations are performed over long time intervals. It is…
We show how vibronic spectra in molecular systems can be simulated in an efficient and accurate way using first principles approaches without relying on the explicit use of multiple Born-Oppenheimer potential energy surfaces. We demonstrate…
It is demonstrated that nonlinear dynamical systems with analytic nonlinearities can be brought down to the abstract Schr\"odinger equation in Hilbert space with boson Hamiltonian. The Fourier coefficients of the expansion of solutions to…
Observable operator models (OOMs) and related models are one of the most important and powerful tools for modeling and analyzing stochastic systems. They exactly describe dynamics of finite-rank systems and can be efficiently and…
The influence of continuous measurements of energy with a finite accuracy is studied in various quantum systems through a restriction of the Feynman path-integrals around the measurement result. The method, which is equivalent to consider…