相关论文: Generating and grading 34 Optimized Norm-Conservin…
We employed a machine-learning assisted approach to search for superconducting hydrides under ambient pressure within an extensive dataset comprising over 150 000 compounds. Our investigation yielded around 50 systems with transition…
We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to…
Semi-supervised 3D object detection (SS3DOD) aims to reduce costly 3D annotations utilizing unlabeled data. Recent studies adopt pseudo-label-based teacher-student frameworks and demonstrate impressive performance. The main challenge of…
We generate a series of pseudopotentials to examine the relationship between pseudoatomic properties and solid-state results. We find that lattice constants and bulk moduli are quite sensitive to eigenvalue, total-energy difference and tail…
By adding a non-linear core correction to the well established Dual Space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pseudopotentials for the Perdew Burke Ernzerhof (PBE)…
For one-dimensional Schroedinger operators with complex-valued potentials, we construct pseudomodes corresponding to large pseudoeigenvalues. Our (non-semi-classical) approach results in substantial progress in achieving optimal conditions…
We have built an integrated computational platform for material properties at extreme conditions, ProME (Professional Materials at Extremes) v1.0, which enables integrated calculations for multicomponent alloys, covering high temperatures…
Hitherto unknown elementary particles can be searched for with atomic spectroscopy. We conduct such a search using a potential that results from the longitudinal polarization of a pseudovector particle. We show that such a potential,…
Studying the optoelectronic structure of materials can require the computation of several thousands of the smallest positive eigenpairs of a pseudo-hermitian Hamiltonian. Iterative eigensolvers may be preferred over direct methods for this…
Atomic effective pseudopotentials enable atomistic calculations at the level of accuracy of density functional theory for semiconductor nanostructures with up to fifty thousand atoms. Since they are directly derived from ab-initio…
Optimizing molecular design and discovering novel chemical structures to meet certain objectives, such as quantitative estimates of the drug-likeness score (QEDs), is NP-hard due to the vast combinatorial design space of discrete molecular…
Electronically-active organic molecules have demonstrated great promise as novel soft materials for energy harvesting and transport. Self-assembled nanoaggregates formed from $\pi$-conjugated oligopeptides composed of an aromatic core…
Making use of the energetics and equations of state of defective uranium dioxide that calculated with first-principles method, we demonstrate a possibility of constraining the formation energy of point defects by measuring the transition…
We extend the conforming virtual element method to the numerical resolution of eigenvalue problems with potential terms on a polytopal mesh. An important application is that of the Schrodinger equation with a pseudopotential term. This…
The pseudospectral method is a powerful tool for finding highly precise solutions of Schr\"{o}dinger's equation for few-electron problems. We extend the method's scope to wave functions with non-zero angular momentum and test it on several…
Semi-supervised object detection (SSOD) has made significant progress with the development of pseudo-label-based end-to-end methods. However, many of these methods face challenges due to class imbalance, which hinders the effectiveness of…
The discovery of high-$T_c$ conventional superconductivity in high-pressure hydrides has helped establish computational methods as a formidable tool to guide material discoveries in a field traditionally dominated by serendipitous…
We proposed a new method for synthesis of metal polyhydrides via high-pressure thermal decomposition of corresponding amidoboranes in diamond anvil cells. Within this approach, we synthesized molecular semiconducting cesium ($\textit…
This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…
We propose a systematic method of analyzing pseudopotential transferability based on linear-response properties of the free atom, including self-consistent chemical hardness and polarizability. Our calculation of hardness extends the…