相关论文: Correlation consistent effective core potentials f…
The exact-exchange (EXX) potential, which is obtained by solving the optimized-effective potential (OEP) equation, is compared to various approximate semilocal exchange potentials for a set of selected solids (C, Si, BN, MgO, Cu$_{2}$O, and…
In this study, we evaluate multi-configurational trial wave function protocols for phaseless auxiliary field quantum Monte Carlo (ph-AFQMC) on transition metal containing systems. First, we benchmark vertical ionization potentials for 22 3d…
The Regge-pole calculated low-energy electron elastic total cross sections (TCSs) for Cm and No, characterized generally by negative-ion formation, shape resonances and Ramsauer-Townsend(R-T) minima, exhibit atomic and fullerene molecular…
In this paper, we use the charged-current Higgs boson production process at future electron-proton colliders, $e^-p \to H j \nu_e$, with the subsequent decay of the Higgs boson into a $b\bar{b}$ pair, to probe the Standard Model effective…
We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fixing the chemically inactive core electron states. The…
In the framework of time-dependent density functional theory (TDDFT), the exact exchange-correlation (xc) kernel $f_{xc}(n,q,\omega)$ determines the ground-state energy, excited-state energies, lifetimes, and the time-dependent linear…
A new nine-dimensional potential energy surface (PES) for methane has been generated using state-of-the-art \textit{ab initio} theory. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete…
We are proposing a new computational thermochemistry protocol denoted W3 theory, as a successor to W1 and W2 theory proposed earlier [Martin and De Oliveira, J. Chem. Phys. 111, 1843 (1999)]. The new method is both more accurate overall…
We investigate the use of orbital-optimized references in conjunction with single-reference coupled-cluster theory with single and double substitutions (CCSD) for the study of core excitations and ionizations of 18 small organic molecules,…
In this paper we deal with aspects of transverse polarization for the purpose of energy calibration of proposed circular colliders like the FCC-ee and the CEPC. The main issues of such a measurement will be discussed. The possibility of…
The projected energy correlator measures the energy deposited in multiple detectors as a function of the largest angular distance $x_L = (1 - \cos\chi_L)/2$ between detectors. The collinear limit $x_L\to 0$ of the projected energy…
Convolutional network-error correcting codes (CNECCs) are known to provide error correcting capability in acyclic instantaneous networks within the network coding paradigm under small field size conditions. In this work, we investigate the…
Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level \textit{ab initio} theory for the two main isotopologues of methyl chloride, CH$_{3}{}^{35}$Cl and CH$_{3}{}^{37}$Cl. The respective PESs,…
The FCC-ee aims to improve on electroweak precision measurements, with goals of 100 keV on the Z mass and width, and a fraction of MeV on the W mass. Compared to LEP, this implies a much improved knowledge of the centre-of-mass energy when…
We study the CP-violating (CPV) neutral triple gauge couplings (nTGCs) that can be realized via dimension-8 operators in the Standard Model Effective Field Theory (SMEFT). We present a new formulation of the CPV nTGC form factors that is…
We explore the critical fluctuations near the chiral critical endpoint (CEP) in a chiral effective model and discuss possible signals of the CEP, recently explored experimentally in nuclear collision. Particular attention is paid to the…
We develop a machine-learned interatomic potential for AlCrCuFeNi high-entropy alloys (HEA) using a diverse set of structures from density functional theory calculated including magnetic effects. The potential is based on the…
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…
We present a precise measurement of the cross section, proton and $\rm ^3He$ analyzing powers, and spin correlation coefficient $C_{y,y}$ for $p$-$\rm ^3He$ elastic scattering near 65 MeV, and a comparison with rigorous four-nucleon…
The electronic structure, lattice dynamics, and electron-phonon coupling (EPC) of the newly discovered (Ba,K)SbO$_3$ superconductors are investigated by first-principles calculations. The EPC of (Ba,K)SbO$_3$ is significantly enhanced by…