Related papers: A robust and efficient line search for self-consis…
We present a lattice formulation of a dynamic self-consistent field (DSCF) theory that is capable of resolving interfacial structure, dynamics and rheology in inhomogeneous, compressible melts and blends of unentangled homopolymer chains.…
In this paper, a novel and robust algorithm is proposed for adaptive beamforming based on the idea of reconstructing the autocorrelation sequence (ACS) of a random process from a set of measured data. This is obtained from the first column…
The self-consistent field theory is a popular and highly successful theoretical framework for studying equilibrium (co)polymer systems at the mesoscopic level. Dynamic density functionals allow one to use this framework for studying…
Real-world visual search systems involve deployments on multiple platforms with different computing and storage resources. Deploying a unified model that suits the minimal-constrain platforms leads to limited accuracy. It is expected to…
Recently, supervised hashing methods have attracted much attention since they can optimize retrieval speed and storage cost while preserving semantic information. Because hashing codes learning is NP-hard, many methods resort to some form…
Full charge self-consistence (CSC) over the electron density has been implemented into the local density approximation plus dynamical mean-field theory (LDA+DMFT) scheme based on a full-potential linear muffin-tin orbital method (FP-LMTO).…
Reliable and robust convergence to the electronic ground state within density functional theory (DFT) Kohn-Sham (KS) calculations remains a thorny issue in many systems of interest. In such cases, charge sloshing can delay or completely…
Currently existing energy-stable parametric finite element methods for surface diffusion flow and other flows are usually limited to first-order accuracy in time. Designing a high-order algorithm for geometric flows that can also be…
Models for multiphysics problems often contain strong nonlinearities. Including fracture contact mechanics introduces discontinuities at the transition between open and closed or sliding and sticking fractures. The resulting system of…
We consider the Quantum Natural Gradient Descent (QNGD) scheme which was recently proposed to train variational quantum algorithms. QNGD is Steepest Gradient Descent (SGD) operating on the complex projective space equipped with the…
In this paper, we propose an adaptive step size strategy for a class of line search methods for orthogonality constrained minimization problems, which avoids the classic backtracking procedure. We prove the convergence of the line search…
We develop a line-search second-order algorithmic framework for minimizing finite sums. We do not make any convexity assumptions, but require the terms of the sum to be continuously differentiable and have Lipschitz-continuous gradients.…
Force-based multiphysics coupling methods have become popular since they provide a simple and efficient coupling mechanism, avoiding the difficulties in formulating and implementing a consistent coupling energy. They are also the only known…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated…
We present an algorithm for recovering planted solutions in two well-known models, the stochastic block model and planted constraint satisfaction problems, via a common generalization in terms of random bipartite graphs. Our algorithm…
This paper presents a novel coordinate descent algorithm leveraging a combination of one-directional line search and gradient information for parameter updates for a squared error loss function. Each parameter undergoes updates determined…
The Kohn-Sham equation is a powerful, widely used approach for computation of ground state electronic energies and densities in chemistry, materials science, biology, and nanosciences. In this paper, we study the adaptive finite element…
The classical line search for learning rate (LR) tuning in the stochastic gradient descent (SGD) algorithm can tame the convergence slowdown due to data-sampling noise. In a federated setting, wherein the client heterogeneity introduces a…
Self-consistent-field (SCF) approximations formulated using Hartree-Fock (HF) or Kohn-Sham Density Functional Theory (KS-DFT) both have the potential to yield multiple solutions. However, the formal relationship between multiple solutions…