相关论文: Dimer Metadynamics

In this paper, we study the exact dynamics of general open systems interacting with its environment through particle exchanges. The paper includes two main results. First, by taking advantage of the propagating function in the coherent…

Being motivated by the surge of fermionic quantum Monte Carlo simulations at finite temperature, we present a detailed analysis of the permutation-cycle properties of path integral Monte Carlo (PIMC) simulations of degenerate electrons.…

Sampling Gibbs measures at low temperatures is an important task but computationally challenging. Numerical evidence suggests that the infinite-swapping algorithm (isa) is a promising method. The isa can be seen as an improvement of the…

In power system dynamic simulation, up to 90% of the computational time is devoted to solve the network equations, i.e., a set of linear equations. Traditional approaches are based on sparse LU factorization, which is inherently sequential.…

A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…

We present detailed simulations addressing recent electronic interference experiments, where a metallic gate is used to locally modify the Fermi wave-length of the charge carriers. Our numerical calculations are based on a solution of the…

Increasing shares of fluctuating renewable energy sources induce higher and higher power flow variability at the transmission level. The question arises as to what extent existing networks can absorb additional fluctuating power injection…

We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been…

We present a method to study rare nonadiabatic dynamics in open quantum systems using transition path sampling and quantum jump trajectories. As with applications of transition path sampling to classical dynamics, the method does not rely…

Electron transfer (ET) across molecular chains including an impurity is studied based on a recently improved real-time path integral Monte Carlo (PIMC) approach [J. Chem. Phys. {\bf 121}, 12696 (2004)]. The reduced electronic dynamics is…

We present a new type of the Hamiltonian replica-exchange method, in which not temperatures but the van der Waals radius parameter is exchanged. By decreasing the van der Waals radii that control spatial sizes of atoms, this Hamiltonian…

Here, we propose a platform based on ultra-cold fermionic molecules trapped in optical lattices to simulate nonadiabatic effects, as they appear in certain molecular dynamical problems. The idea consists of a judicious choice of two…

We propose a novel method for fast and scalable evaluation of periodic solutions of systems of ordinary differential equations for a given set of parameter values and initial conditions. The equations governing the system dynamics are…

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…

For distinguishable particles it is well known that Brownian motion and a Feynman-Kac functional can be used to calculate the path integral (for imaginary times) for a general class of scalar potentials. In order to treat identical…

The study of wave propagation in chains of anharmonic periodic systems is of fundamental importance to understand the response of dynamical absorbers of vibrations and acoustic metamaterials working in nonlinear regime. Here, we derive an…

Multiple scattering formulations have been employed for more than 30 years as a method of studying the quantum vacuum or Casimir interactions between distinct bodies. Here we review the method in the simple context of $\delta$-function…

In recent years, pi-conjugated polymers are attracting considerable interest in view of their light-dependent torsional reorganization around the pi-conjugated backbone, which determines peculiar light-emitting properties. Motivated by the…

We outline a 2D algorithm for solving incompressible flow--structure interaction problems for mixed rigid/soft body representations, within a consistent framework based on the remeshed vortex method. We adopt the one--continuum formulation…

Traditional stochastic modeling of reactive systems limits the domain of applicability of the associated path thermodynamics to systems involving a single elementary reaction at the origin of each observed change in composition. An…