相关论文: A generalized class of strongly stable and dimensi…

Convergence with respect to imaginary-time discretization is an essential part of any path-integral-based calculation. However, an unfortunate property of existing non-preconditioned numerical integration schemes for path-integral molecular…

Path-integral-based molecular dynamics (MD) simulations are widely used for the calculation of numerically exact quantum Boltzmann properties and approximate dynamical quantities. A nearly universal feature of MD numerical integration…

We introduce the coherent state mapping ring-polymer molecular dynamics (CS-RPMD), a new method that accurately describes electronic non-adiabatic dynamics with explicit nuclear quantization. This new approach is derived by using coherent…

Block copolymer (BCP) melts play a critical role in the design of thermoplastics, owing in large part to the creation of alternating nano-scale domains of soft and stiff components. Considerable attention has been given to the…

We extend ring-polymer molecular dynamics (RPMD) to allow for the direct simulation of general, electronically non-adiabatic chemical processes. The kinetically constrained (KC) RPMD method uses the imaginary-time path-integral…

We study a model of flexible block copolymers (BCPs) in which there is an enlthalpic preference for local alignment, among like-block segments. We describe a generalization of the self-consistent field theory (SCFT) of flexible BCPs to…

We present a distributed formation control strategy for agents with a variety of dynamics to achieve a desired planar formation. Our approach is based on the barycentric-coordinate-based (BCB) control, which is fully distributed, does not…

In this paper, we propose an efficient continuous-time LiDAR-Inertial-Camera Odometry, utilizing non-uniform B-splines to tightly couple measurements from the LiDAR, IMU, and camera. In contrast to uniform B-spline-based continuous-time…

Symplectic integrators are a foundation to the study of dynamical $N$-body phenomena, at scales ranging from from planetary to cosmological. These integrators preserve the Poincar\'e invariants of Hamiltonian dynamics. The $N$-body…

We introduce a new class of integrators for stiff ODEs as well as SDEs. These integrators are (i) {\it Multiscale}: they are based on flow averaging and so do not fully resolve the fast variables and have a computational cost determined by…

Block copolymer (BCP) melt assembly has been the subject of decades of study, with focus largely on self-organized spatial patterns of periodically-ordered segment density. In this study, we demonstrate that underlying these otherwise…

We propose a new class of high-order time-marching schemes with dissipation user-control and unconditional stability for parabolic equations. High-order time integrators can deliver the optimal performance of highly-accurate and robust…

A class of trigonometric integrator is proposed for the constrained ring polymer Hamiltonian dynamics, arising from the path integral molecular dynamics. The integrator is formulated by the composition of flows, thereby integrating the…

Two of the most successful methods that are presently available for simulating the quantum dynamics of condensed phase systems are centroid molecular dynamics (CMD) and ring polymer molecular dynamics (RPMD). Despite their conceptual…

The exact formulation of the path integral centroid dynamics is extended to include composites of the position and momentum operators. We present the generalized centroid dynamics (GCD), which provides a basis to calculate Kubo-transformed…

In the class of immersed boundary (IB) methods, the choice of the delta function plays a crucial role in transferring information between fluid and solid domains. Most prior work has used isotropic kernels that do not preserve the…

Two-dimensional Raman and hybrid terahertz/Raman spectroscopic techniques provide invaluable insight into molecular structure and dynamics of condensed-phase systems. However, corroborating experimental results with theory is difficult due…

This paper presents an approach to enhance volume conservation in the immersed boundary (IB) method by using regularized delta functions derived from composite B-splines. The conventional IB method, while effective for fluid-structure…

We extend the recently introduced divergence-conforming immersed boundary (DCIB) method [1] to fluid-structure interaction (FSI) problems involving closed co-dimension one solids. We focus on capsules and vesicles, whose discretization is…

Probabilistic integration of a continuous dynamical system is a way of systematically introducing model error, at scales no larger than errors introduced by standard numerical discretisation, in order to enable thorough exploration of…