Related papers: Fast quasi-centroid molecular dynamics
We develop a new semiclassical approach, which starts with the density matrix given by the Euclidean time path integral with fixed coinciding endpoints, and proceed by identifying classical (minimal Euclidean action) path, to be referred to…
Many applications of quantum computing in the near term rely on variational quantum circuits (VQCs). They have been showcased as a promising model for reaching a quantum advantage in machine learning with current noisy intermediate scale…
A kinetic model called the $\nu$-model is proposed to replace the complicated Boltzmann collision operator in the simulation of rarefied flows of monatomic gas. The model follows the relaxation-time approximation, but the collision…
Due to their compatibility to existing telecom technology, continuous variable (CV) weak coherent state protocols are promising candidates for a broad deployment of quantum key distribution (QKD) technology. We demonstrate how an existing…
We introduce mapping-variable ring polymer molecular dynamics (MV-RPMD), a model dynamics for the direct simulation of multi-electron processes. An extension of the RPMD idea, this method is based on an exact, imaginary time path-integral…
We introduce an application of the Quasi-Gasdynamic method for a solution of ideal magnetohydrodynamic equations in the modeling of compressible conductive gas flows. A time-averaging procedure is applied for all physical parameters in…
Simulating quantum many-body systems is believed to be one of the most promising applications of near-term noisy quantum computers. However, in the near term, system size limitation will remain a severe barrier for applications in materials…
We propose Quantum Riemannian Hamiltonian Descent (QRHD), a quantum algorithm for continuous optimization on Riemannian manifolds that extends Quantum Hamiltonian Descent (QHD) by incorporating geometric structure of the parameter space via…
The semiclassical Boltzmann equation is widely used to study transport effects. However, being semiclassical and borrowing heavily from classical mechanics, the formalism calls for verification from the perspective of quantum mechanics.…
In the framework of quantum thermodynamics, we propose a method to quantitatively describe thermodynamic quantities for out-of-equilibrium interacting many-body systems. The method is articulated in various approximation protocols which…
Considering molecular dynamic simulations as a stochastic method, we investigate the possibility of time coarse graining the simulations. Similarly to Boltzmann inversion method in spatial coarse graining, which begins with a free energy…
While Quantum Key Distribution (QKD) has been proven in lab environments, large-scale implementation requires integration with existing infrastructure. This paper proposes an opportunistic QKD framework that takes advantage of idle spectral…
Background: Quasi dynamical symmetries (QDS) and partial dynamical symmetries (PDS) play an important role in the understanding of complex systems. Up to now these symmetry concepts have been considered to be unrelated. Purpose: Establish a…
We present the construction of molecular force fields for small molecules (less than 25 atoms) using the recently developed symmetrized gradient-domain machine learning (sGDML) approach [Chmiela et al., Nat. Commun. 9, 3887 (2018); Sci.…
We explore the relation between the quantum and semiclassical instanton approximations for the reaction rate constant. From the quantum instanton expression, we analyze the contributions to the rate constant in terms of minimum-action paths…
We have implemented the Centroid Molecular Dynamics scheme (CMD) into the Grand Canonical-like version of the Adaptive Resolution Simulation Molecular Dynamics (GC-AdResS) method. We have tested the implementation on two different systems,…
Quantum computing holds great promise to accelerate scientific computations in fluid dynamics and other classical physical systems. While various quantum algorithms have been proposed for linear flows, developing quantum algorithms for…
A combined method for analyzing quantum dynamical equations which uses the Bohmian mechanics and the quantum phase space representation is proposed. It is based on a presentation of the wave function in phase space in a polar form. The…
We extensively describe our recently established "divide-and-conquer" semiclassical method [M. Ceotto, G. Di Liberto and R. Conte, Phys. Rev. Lett. 119, 010401 (2017)] and propose a new implementation of it to increase the accuracy of…
Chemical potential of species in solution is essential for understanding various chemical processes at interfaces. Molecular dynamics (MD) simulations, constrained by fixed compositions, cannot satisfy a constant chemical potential…