相关论文: Full optimization of Jastrow-Slater wave functions…

In this paper, we introduce Apollo, a quasi-Newton method for nonconvex stochastic optimization, which dynamically incorporates the curvature of the loss function by approximating the Hessian via a diagonal matrix. Importantly, the update…

Gutzwiller functions are popular variational wavefunctions for correlated electrons in Hubbard models. Following the variational principle, we are interested in the Gutzwiller parameters that minimize e.g. the expectation value of the…

The Hilbert Schmidt Independence Criterion (HSIC) is a kernel dependence measure that has applications in various aspects of machine learning. Conveniently, the objectives of different dimensionality reduction applications using HSIC often…

Optimizing over separable quantum objects is challenging for two key reasons: determining separability is NP-hard, and the dimensionality of the problem grows exponentially with the number of qubits. We address both challenges by…

Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation time with systems size, crucial in…

In this work, we present the first implementation of the transcorrelated electronic Hamiltonian in an optimization procedure for matrix product states by the density matrix renormalization group (DMRG) algorithm. In the transcorrelation…

We revisit the accuracy of the variational Monte Carlo (VMC) method by taking an example of ground state properties for the one-dimensional Hubbard model. We start from the variational wave functions with the Gutzwiller and long-range…

Matrix-monotonic optimization exploits the monotonic nature of positive semi-definite matrices to derive optimal diagonalizable structures for the matrix variables of matrix-variable optimization problems. Based on the optimal structures…

Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…

We propose a multidimensional smoothing spline algorithm in the context of manifold learning. We generalize the bending energy penalty of thin-plate splines to a quadratic form on the Sobolev space of a flat manifold, based on the Frobenius…

Distributionally robust optimization (DRO) has become a powerful framework for estimation under uncertainty, offering strong out-of-sample performance and principled regularization. In this paper, we propose a DRO-based method for linear…

The search for continuous gravitational waves in a wide parameter space at fixed computing cost is most efficiently done with semicoherent methods, e.g. StackSlide, due to the prohibitive computing cost of the fully coherent search…

In this paper, we revisit the {\alpha}BB method for solving global optimization problems. We investigate optimality of the scaling vector used in Gerschgorin's inclusion theorem to calculate bounds on the eigenvalues of the Hessian matrix.…

We design two variational algorithms to optimize specific 2-local Hamiltonians defined on graphs. Our algorithms are inspired by the Quantum Approximate Optimization Algorithm. We develop formulae to analyze the energy achieved by these…

Previous studies have used numerical methods to optimize the hyperpolarizability of a one-dimensional quantum system. These studies were used to suggest properties of one-dimensional organic molecules, such as the degree of modulation of…

In this paper, training a neural network is identified, exactly, as a search through Hamilton--Jacobi initial-value problems: each gradient step selects the initial data of a viscous Hamilton--Jacobi equation whose Hopf--Cole propagator…

Much recent research has been conducted in the area of Bayesian learning, particularly with regard to the optimization of hyper-parameters via Gaussian process regression. The methodologies rely chiefly on the method of maximizing the…

An algorithm is devised for solving minimization problems with equality constraints. The algorithm uses first-order derivatives of both the objective function and the constraints. The step is computed as a sum between a steepest-descent…

GW approximation is one of the most popular parameter-free many-body methods that goes beyond the limitations of the standard density functional theory (DFT) to determine the excitation spectra for moderately correlated materials and in…

Second-order optimization uses curvature information about the objective function, which can help in faster convergence. However, such methods typically require expensive computation of the Hessian matrix, preventing their usage in a…