Related papers: Hessian-free force-gradient integrators
In the case of a quantum-classical hybrid system with a finite number of degrees of freedom, the problem of characterizing the most general dynamical semigroup is solved, under the restriction of being quasi-free. This is a generalization…
Quantum dynamics simulations (QDSs) are one of the most highly anticipated applications of quantum computing. Quantum circuit depth for implementing Hamiltonian simulation algorithms is commonly time dependent so that long time dynamics…
Symplectic schemes are powerful methods for numerically integrating Hamiltonian systems, and their long-term accuracy and fidelity have been proved both theoretically and numerically. However direct applications of standard symplectic…
We identify a new superintegrable Hamiltonian in 3 degrees of freedom, obtained as a reduction of pure Keplerian motion in 6 dimensions. The new Hamiltonian is a generalization of the Keplerian one, and has the familiar 1/r potential with…
We consider the numerical integration of the Schr\"odinger equation with a time-dependent Hamiltonian given as the sum of the kinetic energy and a time-dependent potential. Commutator-free (CF) propagators are exponential propagators that…
Gaussian wavepacket dynamics has proven to be a useful semiclassical approximation for quantum simulations of high-dimensional systems with low anharmonicity. Compared to Heller's original local harmonic method, the variational Gaussian…
We propose Kernel Hamiltonian Monte Carlo (KMC), a gradient-free adaptive MCMC algorithm based on Hamiltonian Monte Carlo (HMC). On target densities where classical HMC is not an option due to intractable gradients, KMC adaptively learns…
Quantum algorithms for electronic-structure simulations are actively being developed, yet many hybrid quantum-classical approaches are bottlenecked by the measurement overhead associated with large molecular Hamiltonians. Here we introduce…
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…
It is noted that the Schrodinger equation with any self-adjoint Hamiltonian is unitary equivalent to a set of non-interacting classical harmonic oscillators and in this sense any quantum dynamics is completely integrable. Higher order…
Within the HMC algorithm, we discuss how, by using the shadow Hamiltonian and the Poisson brackets, one can achieve a simple factorization in the dependence of the Hamiltonian violations upon either the algorithmic parameters or the…
We propose an optimization algorithm called Frictionless Hamiltonian Descent, which is a direct counterpart of classical Hamiltonian Monte Carlo in sampling. We analyze Frictionless Hamiltonian Descent for strongly convex quadratic…
Recent advances in analog and digital quantum-simulation platforms have enabled exploration of the spectrum of entanglement Hamiltonians via variational algorithms. In this work we analyze the convergence properties of the variationally…
We describe a new algorithm for the integration of self-gravitating fluid systems using SPH method. We split the Hamiltonian of a self-gravitating fluid system to the gravitational potential and others (kinetic and internal energies) and…
Estimating the eigenvalue or energy gap of a Hamiltonian H is vital for studying quantum many-body systems. Particularly, many of the problems in quantum chemistry, condensed matter physics, and nuclear physics investigate the energy gap…
This review gives an overview on the research of algorithms for dynamical fermions used in large scale lattice QCD simulations. First a short overview on the state-of-the-art of ensemble generation at the physical point is given. Followed…
We propose dynamical control schemes for Hamiltonian simulation in many-body quantum systems that avoid instantaneous control operations and rely solely on realistic bounded-strength control Hamiltonians. Each simulation protocol consists…
Hamiltonian splitting methods are an established technique to derive stable and accurate integration schemes in molecular dynamics, in which additional accuracy can be gained using force gradients. For rigid bodies, a tradition exists in…
We show how the Hamiltonian Monte Carlo algorithm can sometimes be speeded up by "splitting" the Hamiltonian in a way that allows much of the movement around the state space to be done at low computational cost. One context where this is…
This paper extends the concept of Laplacian filtered quasi-Helmholtz decompositions we have recently introduced, to the basis-free projector-based setting. This extension allows the discrete analyses of electromagnetic integral operators…