相关论文: Scalable Computation of $\mathcal{H}_\infty$ Energ…

An accurate non-gradient-expansion based correction to Thomas--Fermi is developed using solvable model. The used model is a system of $N$ non-interacting electrons moving independently in the Coulomb field of the nuclear charge. The…

We revisit a unified methodology for the iterative solution of nonlinear equations in Hilbert spaces. Our key observation is that the general approach from [Heid & Wihler, Math. Comp. 89 (2020), Calcolo 57 (2020)] satisfies an energy…

By solving the Schr\"odinger equation one obtains the whole energy spectrum, both the bound and the continuum states. If the Hamiltonian depends on a set of parameters, these could be tuned to a transition from bound to continuum states.…

The time-fractional Fokker-Planck equation is a key model for characterizing anomalous diffusion, stochastic transport, and non-equilibrium statistical mechanics with applications in finance, chaotic dynamics, optical physics, and…

We compute the nonlinearity of Boolean functions with Groebner basis techniques, providing two algorithms: one over the binary field and the other over the rationals. We also estimate their complexity. Then we show how to improve our…

In this paper, we provide a detailed convergence analysis for a first order stabilized linear semi-implicit numerical scheme for the nonlocal Cahn-Hilliard equation, which follows from consistency and stability estimates for the numerical…

We develop a high accuracy power series method for solving partial differential equations with emphasis on the nonlinear Schr\"odinger equations. The accuracy and computing speed can be systematically and arbitrarily increased to orders of…

We present a method to perform fully selfconsistent density-functional calculations, which scales linearly with the system size and which is well suited for very large systems. It uses strictly localized pseudoatomic orbitals as basis…

Relativistic spin effects drive subtle molecular phenomena ranging from intersystem crossing in photodynamic therapy to spin-mediated catalysis and high-resolution spectroscopy. These effects are described by the Pauli-Breit Hamiltonian,…

We present quantum algorithms for the estimation of n-time correlation functions, the local and non-local density of states, and dynamical linear response functions. These algorithms are all based on block-encodings - a versatile technique…

We describe a method for computing near-exact energies for correlated systems with large Hilbert spaces. The method efficiently identifies the most important basis states (Slater determinants) and performs a variational calculation in the…

An infinite-dimensional bilinear optimal control problem with infinite-time horizon is considered. The associated value function can be expanded in a Taylor series around the equilibrium, the Taylor series involving multilinear forms which…

Discretization of non-linear Poisson-Boltzmann Equation equations results in a system of non-linear equations with symmetric Jacobian. The Newton algorithm is the most useful tool for solving non-linear equations. It consists of solving a…

We introduce a novel data-driven order reduction method for nonlinear control systems, drawing on recent progress in machine learning and statistical dimensionality reduction. The method rests on the assumption that the nonlinear system…

In this work we present a numerical method to solve the set of Dyson-like equations arising the context of non-equilibrium Green's functions. The technique is based on the self-consistent solution of the Dyson equations for the interacting…

It has been previously proven that the Kohn-Sham kinetic energy functional scales homogeneusly under generalized coordinate scaling, in a way that is obeyed by the von Weiz\"acker functional, but seems to be in contradiction with the…

We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…

We define solvable quantum mechanical systems on a Hilbert space spanned by bipartite ribbon graphs with a fixed number of edges. The Hilbert space is also an associative algebra, where the product is derived from permutation group…

Nonlinearities in piezoelectric systems can arise from internal factors such as nonlinear constitutive laws or external factors like realizations of boundary conditions. It can be difficult or even impossible to derive detailed models from…

We develop a scalable, computationally efficient method for the task of energy disaggregation for home appliance monitoring. In this problem the goal is to estimate the energy consumption of each appliance over time based on the total…