相关论文: Hamiltonian replica-exchange in GROMACS: a flexibl…
We propose a new method for molecular dynamics and Monte Carlo simulations, which is referred to as the replica-permutation method (RPM), to realize more efficient sampling than the replica-exchange method (REM).In RPM not only exchanges…
A recent reformulation [1] of the problem of Coulomb gases in the presence of a dynamical dielectric medium showed that finite temperature simulations of such systems can be accomplished on the basis of completely local Hamiltonians on a…
In this paper we propose a systematic method to solve the inverse dynamical problem for a quantum system governed by the von Neumann equation: to find a class of Hamiltonians reproducing a prescribed time evolution of a pure or mixed state…
We propose a technique for design of quantum Fourier transforms, and ensuing quantum algorithms, in a single interaction step by engineered Hamiltonians of circulant symmetry. The method uses adiabatic evolution and is robust against…
We propose using Normalizing Flows as a trainable kernel within the molecular dynamics update of Hamiltonian Monte Carlo (HMC). By learning (invertible) transformations that simplify our dynamics, we can outperform traditional methods at…
Implementing the time evolution under a desired target Hamiltonian is critical for various applications in quantum science. Due to the exponential increase in the number of parameters with system size and experimental imperfections, this…
We recently introduced a novel replica-exchange scheme in which an individual replica can sample from states encountered by other replicas at any previous time by way of a global configuration database, enabling the fast propagation of…
We propose two efficient algorithms for configurational sampling of systems with rough energy landscape. The first one is a new method for the determination of the multicanonical weight factor. In this method a short replica-exchange…
Quantum simulation is a promising near term application for mesoscale quantum information processors, with the potential to solve computationally intractable problems at the scale of just a few dozen interacting quantum systems. Recent…
The Hamiltonian dynamics of chains of nonlinearly coupled particles is numerically investigated in two and three dimensions. Simple, off-lattice homopolymer models are used to represent the interparticle potentials. Time averages of…
This paper proposes a novel approach to domain translation. Leveraging established parallels between generative models and dynamical systems, we propose a reformulation of the Cycle-GAN architecture. By embedding our model with a…
Randomized compilation protocols have recently attracted attention as alternatives to traditional deterministic Trotter-Suzuki methods, potentially reducing circuit depth and resource overhead. These protocols determine gate application…
Hamilton's equations of motion form a fundamental framework in various branches of physics, including astronomy, quantum mechanics, particle physics, and climate science. Classical numerical solvers are typically employed to compute the…
Electronic structure simulation is an anticipated application for quantum computers. Due to high-dimensional quantum entanglement in strongly correlated systems, the quantum resources required to perform such simulations are far beyond the…
Hamiltonian systems are differential equations which describe systems in classical mechanics, plasma physics, and sampling problems. They exhibit many structural properties, such as a lack of attractors and the presence of conservation…
Renormalization group procedure for effective particles in the front form of Hamiltonian dynamics is applied to an elementary quantum field theory for two species of particles mixed through a mass-like interaction term. The model…
We consider the problem of estimating the error when solving a system of differential algebraic equations. Richardson extrapolation is a classical technique that can be used to judge when computational errors are irrelevant and estimate the…
Hamiltonian Monte Carlo (HMC) and related algorithms have become routinely used in Bayesian computation. In this article, we present a simple and provably accurate method to improve the efficiency of HMC and related algorithms with…
Symplectic integration algorithms are well-suited for long-term integrations of Hamiltonian systems because they preserve the geometric structure of the Hamiltonian flow. However, this desirable property is generally lost when adaptive…
A Smolyak algorithm adapted to system-bath separation is proposed for rigorous quantum simulations. This technique combines a sparse grid method with the system-bath concept in a specific configuration without limitations on the form of the…