相关论文: A complete OSV-MP2 analytical gradient theory for …
A new methodology is developed to integrate numerically the equations of motion for classical many-body systems in molecular dynamics simulations. Its distinguishable feature is the possibility to preserve, independently on the size of the…
In the framework of real Hilbert spaces we study continuous in time dynamics as well as numerical algorithms for the problem of approaching the set of zeros of a single-valued monotone and continuous operator $V$. The starting poin is a…
We introduce mapping-variable ring polymer molecular dynamics (MV-RPMD), a model dynamics for the direct simulation of multi-electron processes. An extension of the RPMD idea, this method is based on an exact, imaginary time path-integral…
In this paper, we present a novel second-order generalised rotational discrete gradient scheme for numerically approximating the orthonormal frame gradient flow of biaxial nematic liquid crystals. This scheme relies on reformulating the…
Vanishing and exploding gradients are two of the main obstacles in training deep neural networks, especially in capturing long range dependencies in recurrent neural networks~(RNNs). In this paper, we present an efficient parametrization of…
We investigate the vorticity-preserving properties of the compressible, second-order residual-based scheme, "RBV2". The scheme has been extensively tested on hydrodynamical problems, and has been shown to exhibit remarkably accurate results…
Higher precision efficient computation of period 1 relaxation oscillations of strongly nonlinear and singularly perturbed Rayleigh equations with external periodic forcing is presented. The computations are performed in the context of…
We present second-order molecular cluster perturbation theory (MCPT(2)), a linear scaling methodology to calculate arbitrarily large systems with explicit calculation of individual wavefunctions in a coupled-cluster framework. This new…
The alternating gradient descent (AGD) is a simple but popular algorithm which has been applied to problems in optimization, machine learning, data ming, and signal processing, etc. The algorithm updates two blocks of variables in an…
We introduce a new approach to develop stochastic optimization algorithms for a class of stochastic composite and possibly nonconvex optimization problems. The main idea is to combine two stochastic estimators to create a new hybrid one. We…
The Hessian-vector product has been utilized to find a second-order stationary solution with strong complexity guarantee (e.g., almost linear time complexity in the problem's dimensionality). In this paper, we propose to further reduce the…
We present a low-complexity algorithm to calculate the correlation energy of periodic systems in second-order M\o ller-Plesset perturbation theory (MP2). In contrast to previous approximation-free MP2 codes, our implementation possesses a…
We propose a trajectory-based method for simulating nonadiabatic dynamics in molecular systems with two coupled electronic states. Employing a quantum-mechanically exact mapping of the two-level problem to a spin-1/2 coherent state, we…
In this work we study orbit recovery over $SO(3)$, where the goal is to recover a function on the sphere from noisy, randomly rotated copies of it. We assume that the function is a linear combination of low-degree spherical harmonics. This…
Given a particle system obeying overdamped Langevin dynamics, we demonstrate that it is always possible to construct a thermodynamically consistent macroscopic model which obeys a gradient flow with respect to its non-equilibrium free…
We propose a stochastic recursive momentum method for Riemannian non-convex optimization that achieves a near-optimal complexity of $\tilde{\mathcal{O}}(\epsilon^{-3})$ to find $\epsilon$-approximate solution with one sample. That is, our…
The optimization of physical parameters serves various purposes, such as system identification and efficiency in developing devices. Spin-torque oscillators have been applied to neuromorphic computing experimentally and theoretically, but…
In this paper, we are concerned with a non-asymptotic analysis of sampling algorithms used in nonconvex optimization. In particular, we obtain non-asymptotic estimates in Wasserstein-1 and Wasserstein-2 distances for a popular class of…
High order algorithms have emerged in numerical astrophysics as a promising avenue to reduce truncation error (proportional to a power of the linear resolution $\Delta x$) with only a moderate increase to computational expense. Significant…
Stochastic gradients for deep neural networks exhibit strong correlations along the optimization trajectory, and are often aligned with a small set of Hessian eigenvectors associated with outlier eigenvalues. Recent work shows that…