相关论文: A complete OSV-MP2 analytical gradient theory for …

In this paper, we study stochastic optimization of two-level composition of functions without Lipschitz continuous gradient. The smoothness property is generalized by the notion of relative smoothness which provokes the Bregman gradient…

Randomized singular value decomposition (RSVD) is a class of computationally efficient algorithms for computing the truncated SVD of large data matrices. Given an $m \times n$ matrix $\widehat{{\mathbf M}}$, the prototypical RSVD algorithm…

Electrokinetic phenomena in nanopore sensors and microfluidic devices require accurate simulation of coupled fluid-electrostatic interactions in geometrically complex domains with irregular boundaries and adaptive mesh refinement. We…

In a real Hilbert space, we consider two classical problems: the global minimization of a smooth and convex function $f$ (i.e., a convex optimization problem) and finding the zeros of a monotone and continuous operator $V$ (i.e., a monotone…

The next generation of force fields for molecular dynamics will be developed using a wealth of data. Training systematically with experimental data remains a challenge, however, especially for machine learning potentials. Differentiable…

A novel data-driven method of modal analysis for complex flow dynamics, termed as reduced-order variational mode decomposition (RVMD), has been proposed, combining the idea of the separation of variables and a state-of-the-art nonstationary…

Risk minimization for nonsmooth nonconvex problems naturally leads to first-order sampling or, by an abuse of terminology, to stochastic subgradient descent. We establish the convergence of this method in the path-differentiable case and…

We consider minimization of a smooth nonconvex function with inexact oracle access to gradient and Hessian (without assuming access to the function value) to achieve approximate second-order optimality. A novel feature of our method is that…

The importance of Localized Molecular Orbitals in correlation treatments beyond mean-field calculation and in the illustration of chemical bonding can hardly be overstated. However, generation of orthonormal localized occupied MOs is…

Simulating the dynamics of ions near polarizable nanoparticles (NPs) using coarse-grained models is extremely challenging due to the need to solve the Poisson equation at every simulation timestep. Recently, a molecular dynamics (MD) method…

We study the stochastic optimization problem from a continuous-time perspective, with a focus on the Stochastic Gradient Descent with Momentum (SGDM) method. We show that the trajectory of SGDM, despite its \emph{stochastic} nature,…

We introduce QRDM-NEVPT2: a hybrid quantum-classical implementation of strongly-contracted N-electron Valence State $2^{nd}$-order Perturbation Theory (SC-NEVPT2), in which the Complete Active Space Configuration Interaction (CASCI) step,…

We consider a quantum system with a time-independent Hamiltonian parametrized by a set of unknown parameters $\alpha$. The system is prepared in a general quantum state by an evolution operator that depends on a set of unknown parameters…

Recent work introduced a robust computational framework combining embedded mathematical structures, advanced optimization, and neural network architecture, leading to the discovery of multiple unstable self-similar solutions for key fluid…

This paper investigates the numerical approximation of ground states of rotating Bose-Einstein condensates. This problem requires the minimization of the Gross-Pitaevskii energy $E$ on a Hilbert manifold $\mathbb{S}$. To find a…

Root-mean-square deviation (RMSD) is widely used to assess structural similarity in systems ranging from flexible ligand conformers to complex molecular cluster configurations. Despite its wide utility, RMSD calculation is often challenged…

We derive and motivate a Laplacian-level, orbital-free meta-generalized-gradient approximation (LL-MGGA) for the exchange-correlation energy, targeting accurate ground-state properties of $sp$ and $sd$ metallic condensed matter, in which…

We introduce new algorithms and convergence guarantees for privacy-preserving non-convex Empirical Risk Minimization (ERM) on smooth $d$-dimensional objectives. We develop an improved sensitivity analysis of stochastic gradient descent on…

This article deals with the stationary Gross-Pitaevskii non-linear eigenvalue problem in the presence of a rotating magnetic field that is used to model macroscopic quantum effects such as Bose-Einstein condensates (BECs). In this regime,…

In this work, we develop analysis and algorithms for a class of (stochastic) bilevel optimization problems whose lower-level (LL) problem is strongly convex and linearly constrained. Most existing approaches for solving such problems rely…