相关论文: Nuclear quantum effects in ab initio dynamics: the…
Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects (NQE) influence properties of these systems. In this work,…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
To control and utilize quantum features in small scale for practical applications such as quantum transport, it is crucial to gain deep understanding of quantum characteristics of states such as coherence. Here by introducing a technique…
The first experimental evidence of quantum Drude oscillator behavior in liquids is determined using probabilistic machine learning-augmented iterative Boltzmann inversion applied to noble gas radial distribution functions. Furthermore,…
The behavior of liquid water under an electric field is a crucial phenomenon in science and engineering. However, its detailed description at a microscopic level is difficult to achieve experimentally. Here we report on the first ab initio…
There is a pressing need to develop new rechargeable battery technologies that can offer higher energy storage, faster charging, and lower costs. Despite the success of existing methods for the simulation of battery materials, they can…
Using quantum systems to efficiently solve quantum chemistry problems is one of the long-sought applications of near-future quantum technologies. In a recent work, ultra-cold fermionic atoms have been proposed for these purposes by showing…
Understanding the thermodynamic properties of quantum systems is essential for developing energy-efficient quantum technologies. In this regard, this work explores the application of quantum computational methods to study the quantum…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
The first experimental results of a new quantum method for calculating nuclear temperature and density of fragmenting heavy ions is presented. This method is based on fluctuations in the event quadrupole momentum and fragment multiplicity…
Even though ion/atom-collision is a mature field of atomic physics great discrepancies between experiment and theoretical calculations are still common. Here we present experimental results with highest momentum resolution on single…
We propose a method for enacting the unitary time propagation of two interacting neutrons at leading order of chiral effective field theory by efficiently encoding the nuclear dynamics into a single multi-level quantum device. The emulated…
A quantum simulator based on ultracold optically trapped atoms for simulating the physics of atoms and molecules in ultrashort intense laser fields is introduced. The slowing down by about 13 orders of magnitude allows to watch in slow…
We have applied path integral molecular dynamics simulations to investigate nuclear quantum effects on the vibrational dynamics of water molecules at the water-air interface. The instantaneous fluctuations in the frequencies of the O-H…
We propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at density-functional-theory level. With the aid of a bespoke…
In this paper we propose an ab initio method to solve quantum many-body problems of molecular dynamics where both the electronic and the nuclear degrees are represented by ensembles of trajectories and guiding waves in physical space. Both…
Neutrino scattering on atomic systems at low-energy transfer is a powerful tool for searching the neutrino electromagnetic interactions. The regime of coherent elastic neutrino-atom scattering, i.e., when the atom recoils as a pointlike…
Can high energy physics be simulated by low-energy, non-relativistic, many-body systems, such as ultracold atoms? Such ultracold atomic systems lack the type of symmetries and dynamical properties of high energy physics models: in…
The path-integral formulation of the statistical mechanics of quantum many-body systems is described, with the purpose of introducing practicaltechniques for the simulation of solids. Monte Carlo and molecular dynamics methods for…
Extensive Monte Carlo simulations of bulk liquid para-hydrogen at a temperature T=16.5 K have been carried out using the continuous-space Worm Algorithm. Results for the momentum distribution, as well as for the kinetic energy per particle…