Related papers: Hessian-free force-gradient integrators
This paper builds upon our recent work, published in Lett. Math. Phys., 112: 94, 2022, where we established that the integrable Volterra lattice on a free associative algebra and the whole hierarchy of its symmetries admits a quantisation…
Variational integrators are momentum-preserving and symplectic numerical methods used to propagate the evolution of Hamiltonian systems. In this paper, we introduce a new class of variational integrators that achieve fourth-order…
In this paper we present a new multi-scale simulation scheme for next-generation electronic design automation for nano-electronics. The scheme features a combination of the first-principles quantum mechanical calculation, semi-classical…
Variational integrators are derived for structure-preserving simulation of stochastic Hamiltonian systems with a certain type of multiplicative noise arising in geometric mechanics. The derivation is based on a stochastic discrete…
Non-Hermitian Hamiltonians provide an alternative perspective on the dynamics of quantum and classical systems coupled non-conservatively to an environment. Once primarily an interest of mathematical physicists, the theory of non-Hermitian…
Studying single-particle dynamics over many periods of oscillations is a well-understood problem solved using symplectic integration. Such integration schemes derive their update sequence from an approximate Hamiltonian, guaranteeing that…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
A unique feature of the hybrid quantum Monte Carlo (HQMC) method is the potential to simulate negative sign free lattice fermion models with subcubic scaling in system size. Here we will revisit the algorithm for various models. We will…
We present a multiscale integrator for Hamiltonian systems with slowly varying quadratic stiff potentials that uses coarse timesteps (analogous to what the impulse method uses for constant quadratic stiff potentials). This method is based…
A novel functional integral formulation of quantum mechanics for non-Lagrangian systems is presented. The new approach, which we call "stringy quantization," is based solely on classical equations of motion and is free of any ambiguity…
Hamiltonian Monte Carlo (HMC) sampling methods provide a mechanism for defining distant proposals with high acceptance probabilities in a Metropolis-Hastings framework, enabling more efficient exploration of the state space than standard…
Fractional derivative can be defined as a fractional power of derivative. The commutator (i/h)[H, ], which is used in the Heisenberg equation, is a derivation on a set of observables. A derivation is a map that satisfies the Leibnitz rule.…
Near-integrability is usually associated with smooth small perturbations of smooth integrable systems. Studying integrable mechanical Hamiltonian flows with impacts that respect the symmetries of the integrable structure provides an…
Explicit symplectic integrators have been important tools for accurate and efficient approximations of mechanical systems with separable Hamiltonians. For the first time, the article proposes for arbitrary Hamiltonians similar integrators,…
We describe a simple quantum algorithm to simulate time-dependent Hamiltonian, extending the methodology of quantum signal processing. The framework achieves optimal scaling up to some factor with respect to other parameters, and nearly…
Generating intelligent robot behavior in contact-rich settings is a research problem where zeroth-order methods currently prevail. A major contributor to the success of such methods is their robustness in the face of non-smooth and…
Integrable quantum mechanical systems with magnetic fields are constructed in two-dimensional Euclidean space. The integral of motion is assumed to be a first or second order Hermitian operator. Contrary to the case of purely scalar…
We study efficiency of higher order integrator schemes for the hybrid Monte Carlo (HMC) algorithm. Numerical tests are performed for Quantum Chromo Dynamics (QCD) with two flavors of Wilson fermions. We compare 2nd, 4th and 6th order…
In this work, we study long-time numerical integration of Hamiltonian systems subject to linear perturbations. By introducing an energy-induced metric, we establish a straightforward, coordinate-free criterion for dissipativity that ensures…
Geometric integrators of the Schr\"{o}dinger equation conserve exactly many invariants of the exact solution. Among these integrators, the split-operator algorithm is explicit and easy to implement, but, unfortunately, is restricted to…