Related papers: A new generation of effective core potentials: sel…
The development of multifunctional devices calls for the discovery of new layered materials with novel electronic properties. f-electron systems naturally host a rich set of competing and intertwining phases owning to the presence of strong…
Effective Lagrangians suitable for a relativistic Hartree-Fock description of nuclear systems are presented. They include the 4 effective mesons $\sigma, \omega, \rho$ and $\pi$ with density-dependent meson-nucleon couplings. The criteria…
In materials science, a wide range of properties of materials are governed by various types of energies, including thermal, physicochemical, structural, and mechanical energies. In 2005, Dr. Frans Spaepen used crystalline…
The "ACFD-RPA" correlation energy functional has been widely applied to a variety of systems to successfully predict energy differences, and less successfully predict absolute correlation energies. Here we present a parameter-free…
Verification is a critical aspect of designing front-end (FE) readout ASICs for High-Energy Physics (HEP) experiments. These ASICs share several similar functional features, resulting in similar verification objectives, which can be…
The electronic structure of magnetic lanthanide atoms is fascinating from a fundamental perspective. They have electrons in a submerged open 4f shell lying beneath a filled 6s shell with strong relativistic correlations leading to a large…
As correlation strength has a key influence on the simulation of strongly correlated materials, many approaches have been proposed to obtain the parameter using first-principles calculations. However, the comparison of the different Coulomb…
We fabricate artificial molecules composed of heavy atom lead on a van der Waals crystal. Pb atoms templated on a honeycomb charge-order superstructure of IrTe2 form clusters ranging from dimers to heptamers including benzene-shaped ring…
The road map to the FCC Feasibility Study Report, for submission to the next Update of the European Strategy for Particle Physics, will require detailed simulation and advanced reconstruction algorithms to explore and maximise the physics…
A new type of effective atomic pseudopotential for passivation of semiconductor surfaces is presented. It is shown that the spherical approximation used in the effective and empirical pseudopotential methods is not suitable for describing…
The $\text{Cu}_7\text{P}\text{S}_6$ compound has garnered significant attention due to its potential in thermoelectric applications. In this study, we introduce a neuroevolution potential (NEP), trained on a dataset generated from ab initio…
We report the synthesis of new equimolar high-entropy alloys (HEAs) formed from five or six 4d/5d transition metals that are each from a different Group of the Periodic Table. These include MoReRuRhPt and MoReRuIrPt, which have a valence…
With centre-of-mass energies covering the Z pole, the WW threshold, the HZ production, and the top-pair threshold, the FCC-ee offers unprecedented possibilities to measure the properties of the four heaviest particles of the Standard Model…
This is a survey on the theory of adaptive finite element methods (AFEMs), which are fundamental in modern computational science and engineering but whose mathematical assessment is a formidable challenge. We present a self-contained and…
We present a general numerical approach to construct local Kohn-Sham potentials from orbital-dependent functionals within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method, in which core and valence electrons…
The heavy quark effective field theory (HQEFT) provides an effective way to deal with the heavy meson decays. In the paper, we adopt two different correlators to derive the light-cone sum rules of the $B \to \pi$ transition form factors…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
We propose an approach to extracting equivalent circuit models for waveguide-fed, resonant metamaterial elements, such as the complementary, electric inductive-capacitive element (cELC). From the scattering parameters of a single…
Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security…
When the number of strongly correlated electrons becomes larger, the single-reference coupled-cluster (CC) CCSD, CCSDT, etc. hierarchy displays an erratic behavior, while traditional multi-reference approaches may no longer be applicable…