Related papers: Efficient simulations of Hartree--Fock equations b…
In a Hilbert space setting, for convex optimization, we show the convergence of the iterates to optimal solutions for a class of accelerated first-order algorithms. They can be interpreted as discrete temporal versions of an inertial…
We have presented some practical consequences on the molecular-dynamics simulations arising from the numerical algorithm published recently in paper Int. J. Mod. Phys. C 16, 413 (2005). The algorithm is not a finite-difference method and…
Recently, several authors have suggested the use of first order methods, such as fast dual ascent and the alternating direction method of multipliers, for embedded model predictive control. The main reason is that they can be implemented…
This paper presents enhancement strategies for the Hermitian and skew-Hermitian splitting method based on gradient iterations. The spectral properties are exploited for the parameter estimation, often resulting in a better convergence. In…
Simplified Hartree-Fock computations are carried out on the atoms He through Ne, using orthonormalized basis functions for the 1s, 2s and 2p orbitals dependent on three parameters. Using Mathematica with the new Apple M1 chip, computations…
Quantum dynamics can be simulated on a quantum computer by exponentiating elementary terms from the Hamiltonian in a sequential manner. However, such an implementation of Trotter steps has gate complexity depending on the total Hamiltonian…
In this paper, we propose a descent method for composite optimization problems with linear operators. Specifically, we first design a structure-exploiting preconditioner tailored to the linear operator so that the resulting preconditioned…
Parametric manifold optimization problems frequently arise in various machine learning tasks, where state functions are defined on infinite-dimensional manifolds. We propose a unified accelerated natural gradient descent (ANGD) framework to…
We introduce Coordinate Condensation, a variant of coordinate descent that accelerates physics-based simulation by augmenting local coordinate updates with a Schur-complement-based subspace correction. Recent work by Lan et al. 2025 (JGS2)…
We develop an accelerated gradient descent algorithm on the Grassmann manifold to compute the subspace spanned by a number of leading eigenvectors of a symmetric positive semi-definite matrix. This has a constant cost per iteration and a…
Simulation speed depends on code structures, hence it is crucial how to build a fast algorithm. We solve the Allen-Cahn equation by an explicit finite difference method, so it requires grid calculations implemented by many for-loops in the…
Computational Fluid Dynamics (CFD) simulations are essential for analyzing and optimizing fluid flows in a wide range of real-world applications. These simulations involve approximating the solutions of the Navier-Stokes differential…
Efficient computation of molecular integrals and Hartree-Fock energy remains a central topic in quantum-chemistry algorithm development. Although many sophisticated open-source packages are available, understanding their implementations…
Stochastic variance reduced optimization methods are known to be globally convergent while they suffer from slow local convergence, especially when moderate or high accuracy is needed. To alleviate this problem, we propose an optimization…
We present a new accelerated gradient-based method for solving smooth unconstrained optimization problems. The goal is to embed a heavy-ball type of momentum into the Fast Gradient Method (FGM). For this purpose, we devise a generalization…
Although many programs have been published for fully numerical Hartree--Fock (HF) or density functional (DF) calculations on atoms, we are not aware of any that support hybrid DFs, which are popular within the quantum chemistry community…
We present a density matrix approach for computing global solutions of Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. Equality of the upper- and…
We present a multigrid scheme for the solution of finite-element Hartree-Fock equations for diatomic molecules. It is shown to be fast and accurate, the time effort depending linearly on the number of variables. Results are given for the…
In this paper, a globally convergent Newton-type proximal gradient method is developed for composite multi-objective optimization problems where each objective function can be represented as the sum of a smooth function and a nonsmooth…
In this paper, we propose a proximal gradient method and an accelerated proximal gradient method for solving composite optimization problems, where the objective function is the sum of a smooth and a convex, possibly nonsmooth, function. We…