相关论文: Correlation consistent effective core potentials f…
We investigate the convergence of quasi-particle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly dense integration meshes in reciprocal space. The…
We discuss a framework relying on both perturbative and non-perturbative lattice computations which will be able to reliably determine the parameters of the EW phase transition. A motivation for the use of 3d effective theory in the lattice…
The convergence of no-core shell model (NCSM) calculations using renormalization group evolved low-momentum two-nucleon interactions is studied for light nuclei up to Li-7. Because no additional transformation was used in applying the NCSM…
The problem of orbital relaxation in computational core-hole spectroscopies, including x-ray absorption and x-ray photoionization, has long plagued linear response approaches, including equation-of-motion coupled cluster with singles and…
Understanding growth evolution and thereby implementing precise microstructural tuning of two-dimensional (2D) conjugated coordination polymers (cCPs) is crucial to achieve efficient electronic conduction towards their full potential and to…
We investigated the vacuum potential barriers of various graphene edges terminated with hydrogen, oxygen, hydroxyl group and ether group respectively. It is found that the exchange-correlation potential correction is significant to the edge…
Hyperorder cumulants $C_5/C_1$ and $C_6/C_2$ are recommended as sensitive observables to explore the QCD phase transition in heavy-ion collisions. Precisely measuring their results remains a difficult task in experiments, when employing the…
This paper presents a solution to address carbon emission mitigation for end-to-end edge computing systems, including the computing at battery-powered edge devices and servers, as well as the communications between them. We design and…
When simulators are energetically coupled in a co-simulation, residual energies alter the total energy of the full coupled system. This distorts the system dynamics, lowers the quality of the results, and can lead to instability. By using…
Calculations of transition intensities for small molecules like H$_2$O, CO, CO$_2$ based on s high-quality potential energy surface (PES) and dipole moment surface (DMS) can nowadays reach sub-percent accuracy. An extension of this…
The prospects for electroweak precision measurements at the Future Circular Collider with electron-positron beams (FCC-ee) are discussed. The Z mass and width, as well as the value of the electroweak mixing angle, can be measured with very…
The energy-energy correlator (EEC) inside jets is a sensitive observable for studying jet modification in the quark-gluon plasma (QGP). However, its interpretation in heavy-ion collisions remains challenging, requiring a consistent…
Coupled-cluster theory with single, double, and perturbative triple excitations (CCSD(T)) -- often considered the "gold standard" of main-group quantum chemistry -- is inapplicable to three-dimensional metals due to an infrared divergence,…
Physically valid and numerically efficient approximations for the exchange and correlation energy are critical for reduced density-matrix functional theory to become a widely used method in electronic structure calculations. Here we examine…
The importance of post-CCSD(T) corrections as high as CCSDTQ56 for ground-state spectroscopic constants ($D_e$, $\omega_e$, $\omega_ex_e$, and $\alpha_e$) has been surveyed for a sample of two dozen mostly heavy-atom diatomics spanning a…
The exact exchange-correlation (xc) kernel $f_\mathrm{xc}(x,x',\omega)$ of linear response time-dependent density functional theory is computed over a wide range of frequencies, for three canonical one-dimensional finite systems. Methods…
Precision motion stages are an essential part of a wide range of manufacturing equipment, and their motion performance are critical to the quality and throughput of the systems. The drastically increasing demand for higher manufacturing…
We present a new phenomenological Nucleon-Nucleon chiral potential fitted to 925 pp and 1743 np scattering data selected from the Granada-2013 NN-database up to a laboratory energy of $125$ MeV with 20 short distance parameters and three…
Correlations between electrons and the effective dimensionality are crucial factors that shape the properties of an interacting electron system. For example, the onsite Coulomb repulsion, U, may inhibit, or completely block the intersite…
Color screening and parton inelastic scattering modify the heavy-quark antiquark potential in the medium that consists of particles from quantum chromodynamics (QCD), leading to suppression of quarkonium production in relativistic heavy-ion…