Related papers: Hessian-free force-gradient integrators
We enable the automatic construction of Hybrid Monte Carlo (HMC) forces in lattice gauge theory by performing reverse-mode automatic differentiation at the level of optimized LLVM intermediate representation, making the approach applicable…
For trigonometric and modified trigonometric integrators applied to oscillatory Hamiltonian differential equations with one or several constant high frequencies, near-conservation of the total and oscillatory energies are shown over time…
The difficulty of simulating quantum dynamics depends on the norm of the Hamiltonian. When the Hamiltonian varies with time, the simulation complexity should only depend on this quantity instantaneously. We develop quantum simulation…
We present an encoding and hardware-independent formulation of optimization problems for quantum computing. Using this generalized approach, we present an extensive library of optimization problems and their various derived spin encodings.…
Hamiltonian structure is pursued and uncovered in collisional and collisionless gyrokinetic theory. A new Hamiltonian formulation of collisionless electromagnetic theory is presented that is ideally suited to implementation on modern…
The objective of this work is the introduction and investigation of favourable time integration methods for the Gross--Pitaevskii equation with rotation term. Employing a reformulation in rotating Lagrangian coordinates, the equation takes…
In two recent papers [N. Aizawa, Y. Kimura, J. Segar, J. Phys. A 46 (2013) 405204] and [N. Aizawa, Z. Kuznetsova, F. Toppan, J. Math. Phys. 56 (2015) 031701], representation theory of the centrally extended l-conformal Galilei algebra with…
We study the efficiency of algorithms simulating a system evolving with Hamiltonian $H=\sum_{j=1}^m H_j$. We consider high order splitting methods that play a key role in quantum Hamiltonian simulation. We obtain upper bounds on the number…
The goal of the present account is to review our efforts to obtain and apply a ``collective'' Hamiltonian for a few, approximately decoupled, adiabatic degrees of freedom, starting from a Hamiltonian system with more or many more degrees of…
We propose a method for obtaining effective classical Hamiltonians \cal H for many-body quantum spin systems with large spins. This method uses the coherent-state representation of the partition function Z and the cumulant expansion in…
We have derived several relations, which allow the evaluation of the system free energy changes in the leading order in $\hbar^{2}$ along classically generated trajectories. The results are formulated in terms of purely classical…
Open quantum systems host a wide range of intriguing phenomena, yet their simulation on well-controlled quantum devices is challenging, owing to the exponential growth of the Hilbert space and the inherently non-unitary nature of the…
This article is the first one in a suite of three articles exploring connections between dynamical systems of St\"{a}ckel-type and of Painlev\'{e}- type. In this article we present a deformation of autonomous St\"{a}ckel-type systems to…
Most non-relativistic interacting quantum many-body systems, such as atomic and molecular ensembles or materials, are naturally described in terms of continuous-space Hamiltonians. The simulation of their ground-state properties on digital…
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…
A broad spectrum of physical systems in condensed-matter and high-energy physics, vibrational spectroscopy, and circuit and cavity QED necessitates the incorporation of bosonic degrees of freedom, such as phonons, photons, and gluons, into…
An extended Hamiltonian approach to conduct isothermal-isobaric molecular dynamics simulations with full cell flexibility is presented. The components of the metric tensor are used as the fictitious degrees of freedom for the cell, thus…
We present a detailed numerical study of an alternative approach, named Quantum Non-Demolition Measurement (QNDM), to efficiently estimate the gradients or the Hessians of a quantum observable. This is a key step and a resource-demanding…
Quantum computers offer the potential to simulate nuclear processes that are classically intractable. With the goal of understanding the necessary quantum resources to realize this potential, we employ state-of-the-art…
With a view toward addressing the explosive growth in the computational demands of nuclear structure and reactions modeling, we develop a novel quantum algorithm for neutron-nucleus simulations with general potentials, which provides…