相关论文: Potfit: effective potentials from ab-initio data

Machine learning-based interatomic potentials and force fields depend critically on accurate atomic structures, yet such data are scarce due to the limited availability of experimentally resolved crystals. Although atomic-resolution…

Machine-learned interatomic potentials hold the promise to enable the modeling of highly concentrated liquids over meaningful timescales, far from reach for current ab initio electronic structure methods. Here we evaluate the performances…

Machine-learned interatomic potentials (MLIPs) have rapidly progressed in accuracy, speed, and data efficiency in recent years. However, training robust MLIPs in multicomponent systems still remains a challenge. In this work, we train a…

Finding new materials with previously unknown atomic structure or materials with optimal set of properties for a specific application greatly benefits from computational modeling. Recently, such screening has been dramatically accelerated…

Quantum simulation holds the promise of improving the atomic simulations used at EDF to anticipate the ageing of materials of interest. One simulator in particular seems well suited to modeling interacting electrons: the Rydberg atoms…

Computational chemistry has become an indispensable tool for generating data and insights, pervading all branches of experimental chemistry. Its most central concept is the potential energy hypersurface, key to all chemistry and materials…

This study introduces a novel AI force field, namely graph-based pre-trained transformer force field (GPTFF), which can simulate arbitrary inorganic systems with good precision and generalizability. Harnessing a large trove of the data and…

We propose an approach to materials prediction that uses a machine-learning interatomic potential to approximate quantum-mechanical energies and an active learning algorithm for the automatic selection of an optimal training dataset. Our…

Potentials that could accurately describe the irradiation damage processes are highly desired to figure out the atomic-level response of various newly-discovered materials under irradiation environments. In this work, we introduce a…

We introduce a new direction in the field of atom optics, atom interferometry, and neutral-atom quantum information processing. It is based on the use of microfabricated optical elements. With these elements versatile and integrated atom…

Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…

We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…

Predicting the adsorption affinity of a small molecule to a target surface is of importance to a range of fields, from catalysis to drug delivery and human safety, but a complex task to perform computationally when taking into account the…

We present a method to make highly accurate pseudopotentials for use with orbital-free density functional theory (OF-DFT) with given exchange-correlation and kinetic energy functionals, which avoids the compounding of errors of Kohn-Sham…

We introduce and explore an approach for constructing force fields for small molecules, which combines intuitive low body order empirical force field terms with the concepts of data driven statistical fits of recent machine learned…

The advent of machine learning in materials science opens the way for exciting and ambitious simulations of large systems and long time scales with the accuracy of ab-initio calculations. Recently, several pre-trained universal machine…

We present a formalism that enables the analytic calculation of the interaction of a spin-half particle with a polychromatic electromagnetic field. This powerful new approach provides a clear physical picture even for cases with highly…

We derive an effective low-energy Hamiltonian for potassium loaded zeolite A, a unique ferromagnet from non-magnetic elements. We perform ab initio density functional calculations and construct maximally localized Wannier functions for…

We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initio path integral simulations are computationally expensive, a…

It has been a challenge to accurately simulate Li-ion diffusion processes in battery materials at room temperature using {\it ab initio} molecular dynamics (AIMD) due to its high computational cost. This situation has changed drastically in…