相关论文: A Second-Order CASSCF Algorithm with the Cholesky …

This paper proposes an arc-search interior-point algorithm for the nonlinear constrained optimization problem. The proposed algorithm uses the second-order derivatives to construct a search arc that approaches the optimizer. Because the arc…

This paper studies second-order methods for convex-concave minimax optimization. Monteiro and Svaiter (2012) proposed a method to solve the problem with an optimal iteration complexity of $\mathcal{O}(\epsilon^{-3/2})$ to find an…

We introduce a novel multi-discontinuity algorithm for efficient global update of world-line configurations in Monte Carlo simulations of interacting quantum systems. This new algorithm is a generalization of the two-discontinuity…

Many quantum many-body wavefunctions, such as Jastrow-Slater, tensor network, and neural quantum states, are studied with the variational Monte Carlo technique, where stochastic optimization is usually performed to obtain a faithful…

Explicit high-order non-canonical symplectic particle-in-cell algorithms for classical particle-field systems governed by the Vlasov-Maxwell equations are developed. The algorithm conserves a discrete non-canonical symplectic structure…

The structural properties of mechanical metamaterials are typically studied with two-scale methods based on computational homogenization. Because such materials have a complex microstructure, enriched schemes such as second-order…

Exponential integrators are time stepping schemes which exactly solve the linear part of a semilinear ODE system. This class of schemes requires the approxima- tion of a matrix exponential in every step, and one successful modern method is…

The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals…

Fixman's work in 1974 and the follow-up studies have developed a method that can factorize the inverse of mass matrix into an arithmetic combination of three sparse matrices---one of them is positive definite and need to be further…

The forward-backward operator splitting algorithm is one of the most important methods for solving the optimization problem of the sum of two convex functions, where one is differentiable with a Lipschitz continuous gradient and the other…

This paper presents an efficient method for extracting the second-order sensitivities from a system of implicit nonlinear equations on upcoming graphical processing units (GPU) dominated computer systems. We design a custom automatic…

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…

This paper proposes a new second-order symmetric algorithm for solving decoupled forward-backward stochastic differential equations. Inspired by the alternating direction implicit splitting method for partial differential equations, we…

Nonnegative Matrix Factorization (NMF) is a fundamental tool in unsupervised learning, widely used for tasks such as dimensionality reduction, feature extraction, representation learning, and topic modeling. Many algorithms have been…

This paper introduces a second-order differential inclusion for unconstrained convex optimization. In continuous level, solution existence in proper sense is obtained and exponential decay of a novel Lyapunov function along with the…

X-ray ptychography is a powerful and robust coherent imaging method providing access to the complex object and probe (illumination). Ptychography reconstruction is typically performed using first-order methods due to their computational…

In this paper we consider the problem of finding the minimizations of the sum of two convex functions and the composition of another convex function with a continuous linear operator. With the idea of coordinate descent, we design a…

When developing robust preconditioners for multiphysics problems, fractional functions of the Laplace operator often arise and need to be inverted. Rational approximation in the uniform norm can be used to convert inverting those fractional…

Fragmentation methods applied to multireference wave functions constitute a road towards the application of highly accurate ab initio wave function calculations to large molecules and solids. However, it is important for reproducibility and…

We present an algorithm to solve the CASSCF linear response equations that is both simple and efficient. The algorithm makes use of the well established symmetric and antisymmetric combinations of trial vectors, but further orthogonalizes…