相关论文: An Atom Counting QSPR Protocol
A number of tools have been developed to detect topological phase transitions in strongly correlated quantum systems. They apply under different conditions, but do not cover the full range of many-body models. It is hence desirable to…
Machine learning models are increasingly used to predict material properties and accelerate atomistic simulations, but the reliability of their predictions depends on the representativeness of the training data. We present a scalable,…
Benchmarking is generally accepted as an important element in demonstrating the correctness of computer simulations. In the modern sense, a benchmark is a computer simulation result that has evidence of correctness, is accompanied by…
Calculating molecular properties using quantum devices can be done through the quantum linear response (qLR) or, equivalently, the quantum equation of motion (qEOM) formulations. Different parameterizations of qLR and qEOM are available,…
Measurements in the quantum domain can exceed classical notions. This concerns fundamental questions about the nature of the measurement process itself, as well as applications, such as their function as building blocks of quantum…
Calculating the observable properties of chemical systems is often classically intractable and is widely viewed as a promising application of quantum information processing. Yet one of the most common and important chemical systems in…
Many standard structural quantities, such as order parameters and correlation functions, exist for common condensed matter systems, such as spherical and rod-like particles. However, these structural quantities are often insufficient for…
An outstanding challenge in chemical computation is the many-electron problem where computational methodologies scale prohibitively with system size. The energy of any molecule can be expressed as a weighted sum of the energies of…
Quantum scattering calculations for strongly interacting molecular systems are computationally demanding due to the large number of molecular states coupled by the anisotropy of atom - molecule interactions. We demonstrate that thermal rate…
Quantum machine learning (QML) has great potential for the analysis of chemical datasets. However, conventional quantum data-encoding schemes, such as fingerprint encoding, are generally unfeasible for the accurate representation of…
We present a data-driven approach to characterizing nonidentifiability of a model's parameters and illustrate it through dynamic as well as steady kinetic models. By employing Diffusion Maps and their extensions, we discover the minimal…
Numerical modeling of proton exchange membrane fuel cells is at the verge of becoming predictive. A crucial requisite for this, though, is that material properties of the membrane-electrode assembly and their functional dependence on the…
Quantum computers are appealing for their ability to solve some tasks much faster than their classical counterparts. It was shown in [Aspuru-Guzik et al., Science 309, 1704 (2005)] that they, if available, would be able to perform the full…
A model for the description of proton collisions from molecules composed of atoms such as hydrogen, carbon, nitrogen, oxygen and phosphorus (H, C, N, O, P) was recently extended to treat collisions with multiply charged ions with a focus on…
In a single-particle detection experiment, a wavefront impinges on a detector but observers only see a point response. The extent of the wavefront becomes evident only in statistical accumulation of many independent detections, with…
Computational screening for new and improved catalyst materials relies on accurate and low-cost predictions of key parameters such as adsorption energies. Here, we use recently developed compressed sensing methods to identify descriptors…
We experimentally study the critical properties of the non-equilibrium solid-liquid-like transition that takes place in vibrated granular matter. The critical dynamics is characterized by the coupling of the density field with the…
We provide a minimal strategy for the quantitative analysis of a large class of non-equilibrium systems in a {statistically} steady state using the short-time Thermodynamic Uncertainty Relation (TUR). From short-time trajectory data…
Electric field gradients and chemical shielding tensors of the stable monoclinic crystal phase of ethanol are computed. The projector-augmented wave (PAW) and gauge-including projector-augmented wave (GIPAW) models in the periodic…
We introduce a procedure based on quantum expectation values of measurement observables to characterize quantum coherence. Our measure allows one to quantify coherence without having to perform tomography of the quantum state, and can be…