相关论文: Hamiltonian replica-exchange in GROMACS: a flexibl…

Quantum simulations of many-body systems offer novel methods for probing the dynamics of the Standard Model and its constituent gauge theories. Extracting low-energy predictions from such simulations rely on formulating…

We describe a technique to emulate a two-level \PT-symmetric spin Hamiltonian, replete with gain and loss, using only the unitary dynamics of a larger quantum system. This we achieve by embedding the two-level system in question in a…

While quantum simulators promise to explore quantum many-body physics beyond classical computation, their capabilities are limited by the available native interactions in the hardware. On many platforms, accessible Hamiltonians are largely…

We introduce a general Monte Carlo scheme for achieving atomistic simulations with monoelectronic Hamiltonians including the thermalization of both nuclear and electronic degrees of freedom. The kinetic Monte Carlo algorithm is used to…

We have developed a symmetry-adapted modeling procedure for molecules and crystals. By using the completeness of multipoles to express spatial and time-reversal parity-specific anisotropic distributions, we can generate systematically the…

It is well-known that if a symplectic integrator is applied to a Hamiltonian system, then the modified equation, whose solutions interpolate the numerical solutions, is again Hamiltonian. We investigate this property from the variational…

This paper presents a method for learning Hamiltonian dynamics from a limited set of data points. The Hamiltonian vector field is found by regularized optimization over a reproducing kernel Hilbert space of vector fields that are inherently…

Calculating the energy spectrum of a quantum system is an important task, for example to analyse reaction rates in drug discovery and catalysis. There has been significant progress in developing algorithms to calculate the ground state…

We present a new Subset Simulation approach using Hamiltonian neural network-based Monte Carlo sampling for reliability analysis. The proposed strategy combines the superior sampling of the Hamiltonian Monte Carlo method with…

Hamiltonian dynamics can be used to produce distant proposals for the Metropolis algorithm, thereby avoiding the slow exploration of the state space that results from the diffusive behaviour of simple random-walk proposals. Though…

We consider the general properties of the replicator dynamical system from the standpoint of its evolution and stability. Vector field analysis as well as spectral properties of such system has been studied. Lyaponuv function for…

The Hamiltonian formalism is extremely elegant and convenient to mechanics problems. However, its application to the classical field theories is a difficult task. In fact, you can set one to one correspondence between the Lagrangian and…

Can a scientific simulation system be physically consistent, interpretable by design, and scalable across regimes--all at once? Despite decades of progress, this trifecta remains elusive. Classical methods like Kinetic Monte Carlo ensure…

We introduce an extension to annealed importance sampling that uses Hamiltonian dynamics to rapidly estimate normalization constants. We demonstrate this method by computing log likelihoods in directed and undirected probabilistic image…

Model Hamiltonians with long-range interaction yield energies that are corrected taking into account the universal behavior of the electron-electron interaction at short range. Although the intention of the paper is to explore the…

Coulomb and log-gases are exchangeable singular Boltzmann-Gibbs measures appearing in mathematical physics at many places, in particular in random matrix theory. We explore experimentally an efficient numerical method for simulating such…

In this paper we address the widely-experienced difficulty in tuning Hamiltonian-based Monte Carlo samplers. We develop an algorithm that allows for the adaptation of Hamiltonian and Riemann manifold Hamiltonian Monte Carlo samplers using…

An efficient solution of the Dirac Hamiltonian flow equations has been proposed through a novel expandsion with the inverse of the Dirac effective mass. The efficiency and accuracy of this new expansion have been demonstrated by reducing a…

Simulating the time evolution of quantum field theories given some Hamiltonian $H$ requires developing algorithms for implementing the unitary operator e^{-iHt}. A variety of techniques exist that accomplish this task, with the most common…

Quantum algorithms have been developed for efficiently solving linear algebra tasks. However, they generally require deep circuits and hence universal fault-tolerant quantum computers. In this work, we propose variational algorithms for…