该研究结果为在隐式环境中电化学固液界面的精确模拟提供了指导,并对界面水层的作用和性质以及界面水层可以被连续介质模型描述的程度有了新的认识。 该文近期发表于npj Computational Materials5: 100 (2019),英文标题与摘要如下,点击https://www.nature.com/articles/s41524-019-0238-4可以自由获取论文PDF。 Absolut...
of magnetic structure information from experiments, our high-throughput predictions provide insightful reference results and make the step toward a complete diagnosis of magnetic topological materials. 本文系网易新闻·网易号“各有态度”特色内容
In this paper, we discuss a different route to tackle the “sign problem” in the determinantal lattice QMC scheme and design a strong-coupling perturbative solution for a general Hubbard model. The starting point is related to the “reference system” idea29which is basically quite simple and ...
In order to adapt the calculation of reference level to a high-throughput manner, the average value of the first valence electron energy band associated with each compound is used as the reference level. Deformation potentials for 11,993 materials are calculated using the above-mentioned method. ...
the quadratic scaling with the number of atoms exhibited by conventional force-training methods can be avoided, which enables the training on reference datasets containing complex atomic structures. We demonstrate for different materials systems, clusters of water molecules, bulk liquid water, and a lit...
X-ray absorption spectroscopy (XAS) is a widely used materials characterization technique to determine oxidation states, coordination environment, and other local atomic structure information. Analysis of XAS relies on comparison of measured spectra to reliable reference spectra. However, existing databases...
Nuclear magnetic resonance (NMR) spectroscopy is a powerful tool for obtaining precise information about the local bonding of materials, but difficult to interpret without a well-vetted dataset of reference spectra. The ability to predict NMR parameters and connect them to three-dimensional local envir...
different methods in PySAGES are used considering simulation period 10 times shorter: only ANN10provides inferior performance against the reference; Spectral ABF42or FUNN11give the best performance, being able to converge faster to the reference free energy with one order of magnitude simulation time...
“supervised,” while unsupervised algorithms explore the data without their reference standards/outcomes/labels in the output3,12. In terms of applications, both DL and ML are typically used for tasks such as classification, regression, and clustering6,9,10,13,14,15. DL methods’ success ...
该文近期发表于npj Computational Materials5: 4 (2019),英文标题与摘要如下,点击https://www.nature.com/articles/s41524-018-0143-2可以自由获取论文PDF。 The role of decomposition reactions in assessing first-principles predictions of solid stability ...