相关论文: Generating and grading 34 Optimized Norm-Conservin…
We systematically determine ground-state and saddle-point shapes and masses for 1305 heavy and superheavy nuclei with $Z=98-126$ and $N=134-192$, including odd-$A$ and odd-odd systems. From these, we derive static fission barrier heights,…
Cobalt carbonate hydroxide (CCH) is a pseudocapacitive material with remarkably high capacitance and cycle stability. Previously, it was reported that CCH pseudocapacitive materials are orthorhombic in nature. Recent structural…
The periodic table is a fundamental representation of chemical elements that plays essential theoretical and practical roles. The research article discusses the experiences of unsupervised training of neural networks to represent elements…
Universal machine-learning interatomic potentials (uMLIPs) have become powerful tools for accelerating computational materials discovery by replacing expensive first-principles calculations in crystal structure prediction (CSP). However,…
Relativistic quintuple-zeta basis sets for the p elements are presented. The basis sets for the occupied spinors were optimized at the Dirac-Coulomb self-consistent field (SCF) level on the ground configurations. Valence and core…
The rapid development of computational materials science powered by machine learning (ML) is gradually leading to solutions to several previously intractable scientific problems. One of the most prominent is machine learning interatomic…
We calculate the energy levels and successive ionisation potentials (IPs) of ions of the three heaviest known Group 16 and 17 elements using a theoretical approach that combines the linearised coupled-cluster method, configuration…
Exploration of new superconductors still relies on the experience and intuition of experts and is largely a process of experimental trial and error. In one study, only 3% of the candidate materials showed superconductivity. Here, we report…
Advanced theoretical techniques that combine the linearized coupled-cluster method, configuration interaction method, and perturbation theory are used to calculate energy levels, ionization potentials, electron affinities, field isotope…
Learning from large amounts of unsupervised data and a small amount of supervision is an important open problem in computer vision. We propose a new semi-supervised learning method, Semantic Positives via Pseudo-Labels (SemPPL), that…
The balance of pseudomomentum is discussed and applied to simple elasticity, ideal fluids, and the mechanics of inextensible rods and sheets. A general framework is presented in which the simultaneous variation of an action with respect to…
Superconductors have the potential to revolutionize technology due to their ability to have zero electrical resistance. However, superconductor materials require either low temperatures or high pressures to function in a superconductive…
First-principles calculations rely heavily on pseudopotentials, yet their impact on accuracy is hardly addressed. In this work, we show that most pseudopotentials to date introduce errors, which manifest themselves as errors of atomic…
We present a Semiempirical Pseudopotential Method for accurately computing the band structures and Bloch states of monolayer transition-metal dichalcogenides (TMDCs), including MoS2, MoSe2, WS2, and WSe2. Our approach combines local and…
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the…
This paper proposes spatial periodic table developed based on classic electron shell structure model. The periodic table determines location and chemical properties of superheavy elements. 14 new long-living superheavy elements found by…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…
Owing to the fascinating physical characteristics of two-dimensional (2D) materials and their heterostructure, much effort has been devoted to exploring their basic physical properties as well as discovering other novel 2D materials.…
We introduce the pseudohole and heavy-pseudoparticle operator algebra that generates all Hubbard-chain eigenstates from a single reference vacuum. In addition to the pseudoholes already introduced for the description of the low-energy…
In the context of nuclear fuel recycling and environmental issues, the understanding of the properties of radio-elements with various approaches remains a challenge regarding their dangerousness. Moreover, experimentally, it is imperative…