相关论文: Correlation consistent effective core potentials f…
We assess the performance of nonempirical, truly nonlocal and semi-local functionals with regard to structural and thermal properties of $3d$, $4d$, and $5d$ non-magnetic transition metals. We focus on constraint-based functionals and…
We study beryllium dihydride (BeH$_2$) and acetylene (C$_2$H$_2$) molecules using real-space diffusion Monte Carlo (DMC) method. The molecules serve as perhaps the simplest prototypes that illustrate the difficulties with biases in the…
Accurate thermodynamic stability predictions enable data-driven computational materials design. Standard density functional theory (DFT) approximations have limited accuracy with average errors of a few hundred meV/atom for ionic materials…
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 study particle correlations in high energy jets by comparing the measured energy-energy correlator (EEC) with that constructed from two individual energy flows with respect to the jet axis. This comparison demonstrates that genuine…
Electronic stopping power in the \(\mathrm{keV/\AA}\) range is accurately calculated from first principles. The energy loss to electrons in self-irradiated nickel, a paradigmatic transition metal, using real-time time-dependent density…
The proposed Large Hadron Electron Collider (LHeC), with center-of-mass energy of $\sqrt{s}\approx 1.3$ TeV, provides a clean and sensitive environment to probe the top quark's neutral current interactions with the $Z$ boson via the process…
In this paper a model for $3d$-subsystem of transition $3d$-metals has been proposed and used for calculation of the cohesive energy dependent on $3d$-band filling of particular metal, its bandwidth and effective intra-atomic interaction…
We report calculations of energy levels, radiative decay rates, and lifetimes for transitions among the 3s$^2$3p$^5$, 3s3p$^6$, and 3s$^2$3p$^4$3d configurations of Cl-like W LVIII. The general-purpose relativistic atomic structure package…
Coupled-cluster theories can be used to compute ab initio electronic correlation energies of real materials with systematically improvable accuracy. However, the widely-used coupled cluster singles and doubles plus perturbative triples…
Electroweak (EW) corrections can be enhanced at high energies due to the soft or collinear radiation of virtual and real $W$ and $Z$ bosons that result in Sudakov-like corrections of the form $\alpha_W^l\log^n(Q^2/M_{W,Z}^2)$, where…
Transition metal complexes are ubiquitous in biology and chemical catalysis, yet they remain difficult to accurately describe with ab initio methods due to the presence of a large degree of dynamic electron correlation, and, in some cases,…
Recently, energy-energy correlators (EECs) have garnered renewed interest for studying hadronic collisions at the Large Hadron Collider (LHC) and the Relativistic Heavy Ion Collider (RHIC). EEC measurements within jets provide a clear scale…
We present a new adaptation method MaCP, Minimal yet Mighty adaptive Cosine Projection, that achieves exceptional performance while requiring minimal parameters and memory for fine-tuning large foundation models. Its general idea is to…
We present a new adaptation method MaCP, Minimal yet Mighty adaptive Cosine Projection, that achieves exceptional performance while requiring minimal parameters and memory for fine-tuning large foundation models. Its general idea is to…
High precision spectroscopy of the low-lying dielectronic resonances in fluorine-like nickel ions were determined by employing the merged electron-ion beam at the heavy-ion storage ring CSRm. The measured dielectronic resonances are…
The Future Circular Collider (FCC) is a post-LHC project aiming at direct and indirect searches for physics beyond the SM in a new 100 km tunnel at CERN. In addition, the FCC-ee offers unique possibilities for high-precision studies of the…
The design study of the Future Circular Colliders (FCC) in a 100-km ring in the Geneva area has started at CERN at the beginning of 2014, as an option for post-LHC particle accelerators. The study has an emphasis on proton-proton and…
Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly…
The ${\cal O}(\alpha_s^2)$ coefficient of the energy-energy correlation function (EEC) has been calculated by four groups with differing results. This discrepancy has lead to some confusion over how to measure the strong coupling constant…