相关论文: Compact sum-of-products form of the molecular elec…

A framework to systematically decouple high order elliptic equations into combination of Poisson-type and Stokes-type equations is developed. The key is to systematically construct the underling commutative diagrams involving the complexes…

In this paper, based on the weak form of the Hamiltonian formulation of the regularized long-wave equation and a novel approach of transforming the original Hamiltonian energy into a quadratic functional, a fully implicit and three…

Periodic orbit quantization requires an analytic continuation of non-convergent semiclassical trace formulae. We propose a method for semiclassical quantization based upon the Pade approximant to the periodic orbit sums. The Pade…

A structure preserving proper orthogonal decomposition reduce-order modeling approach has been developed in [Gong et al. 2017] for the Hamiltonian system, which uses the traditional framework of Galerkin projection-based model reduction but…

We propose a novel algorithm for the computation of canonical polyadic decomposition (CPD) of large-scale tensors. The proposed algorithm generalizes the random projection (RAP) technique, which is often used to compute large-scale…

We canonically quantize a Poisson manifold to a Lie 2-groupoid, complete with a quantization map, and show that it relates geometric and deformation quantization: the perturbative expansion in $\hbar$ of the (formal) convolution of two…

Connecting ideas of geometric formulation of quantum mechanics with new results in symplectic geometry a new approach to geometrical quantization procedure is proposed. As a first result we verify that the correspondence between "classical"…

We derive the dynamics of several rigid bodies of arbitrary shape in a 2-dimensional inviscid and incompressible fluid, whose vorticity field is given by point vortices. We adopt the idea of Vankerschaver et al. (2009) to derive the…

Achieving chemical accuracy for strongly correlated molecules is a defining milestone for first-generation, fault-tolerant quantum computers, yet the factorial growth of three, four, and six-index tensor contractions in coupled-cluster…

Quantum simulations of electronic structure with a transformed Hamiltonian that includes some electron correlation effects are demonstrated. The transcorrelated Hamiltonian used in this work is efficiently constructed classically, at…

Polynomial multiplication is a fundamental problem in symbolic computation. There are efficient methods for the multiplication of two univariate polynomials. However, there is rarely efficiently nontrivial method for the multiplication of…

We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…

We provide an explicit recursive divide and conquer approach for simulating quantum dynamics and derive a discrete first quantized non-relativistic QED Hamiltonian based on the many-particle Pauli Fierz Hamiltonian. We apply this recursive…

We develop a new theoretical framework for describing light-matter interactions in cavity quantum electrodynamics (QED), optimized for efficient convergence at arbitrarily strong coupling strengths and is naturally applicable to…

Canonical Polyadic Decomposition (CPD) of a third-order tensor is decomposition in a minimal number of rank-$1$ tensors. We call an algorithm algebraic if it is guaranteed to find the decomposition when it is exact and if it only relies on…

`Dual composition', a new method of constructing energy-preserving discretizations of conservative PDEs, is introduced. It extends the summation-by-parts approach to arbitrary differential operators and conserved quantities. Links to…

Hybrid Monte-Carlo (HMC) sampling smoother is a fully non-Gaussian four-dimensional data assimilation algorithm that works by directly sampling the posterior distribution formulated in the Bayesian framework. The smoother in its original…

Hamiltonians whose symbols are not simply real valued, but matrix or, more generally, endomorphism valued functions appear in many places in physics, examples being the Dirac equation, multicomponent wave equations like electrodynamics in…

We present a set of new, efficient high-order symplectic methods designed for Hamiltonian systems with cubic or quartic potentials. By demonstrating that polynomial potentials require fewer order conditions, we develop schemes that…

This paper develops a smoothing-based postprocessing method for superconvergence in finite element methods. The method applies a few smoothing iterations, such as damped Jacobi, Gauss-Seidel, or conjugate gradient, with initial guess being…