相关论文: Accurate multireference study of Si3 electronic ma…
Chromium tri-halides Cr$X_3$ ($X$ = Cl, Br, and I) have recently become a focal point of research due to their intriguing low-temperature,layer-dependent magnetism that can be manipulated by an electric field. This makes them essential…
$R$-matrix calculations of the electron collisions with lithium atom at energies below the $3s$ excitation threshold are presented. The $^1S^e$, $^3S^e$ and $^1P^o$ phase shifts calculated in the near-threshold energy range are in excellent…
We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theorybased noniterative or approximate iterative treatments of triple excitations when applied to thedetermination of highly accurate potential energy…
A trapped ion transported along a periodic potential is studied as a paradigmatic nanocontact frictional interface. The combination of the periodic corrugation potential and a harmonic trapping potential creates a one-dimensional energy…
Identifying multi-exciton states generated from singlet fission is key to understanding the carrier multiplication process, which presents a strategy for improving the efficiency of photovoltaics and bio-imaging. Broadband optically…
The high-temperature atom exchange and dissociation reaction dynamics of the O($^3$P) + O$_2(^3\Sigma_g^{-} )$ system are investigated based on a new reproducing kernel-based representation of high-level multi-reference configuration…
Crystalline $\rm Bi_2Se_3$ is one of the most explored three-dimensional topological insulator, with a $0.3\;\rm eV$ energy gap making it promising for applications. Its amorphous counterpart could bring to light new possibilities for large…
The extension of mixed quantum/classical theory (MQCT) to describe collisional energy transfer is developed for symmetric-top-rotor + linear-rotor system type and is applied to $ \rm ND_3 + \rm D_2 $. State-to-state transition cross…
Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…
Accurate QED evaluations of the one- and two-photon interelectron interaction for low lying two- and three-electron configurations for ions with nuclear charge numbers $60\le Z \le 93$ are performed. The three-photon interaction is also…
The excited state energy spectrum of a two-dimensional dimer system SrCu$_2$(BO$_3$)$_2$ has been investigated by high field ESR. Various types of multiple-triplet bound states-excited singlet, triplet and quintet states are identified,…
A coherent state technique is used to generate an Interacting Boson Model (IBM) Hamiltonian energy surface that simulates a mean field energy surface. The method presented here has some significant advantages over previous work.…
We have investigated energies, magnetic dipole hyperfine structure constants ($A_{hyf}$) and electric dipole (E1) matrix elements of a number of low-lying states of the triply ionized tin (Sn$^{3+}$) by employing relativistic…
Stacked intelligent metasurfaces (SIMs) extend the concept of reconfigurable intelligent surfaces by cascading multiple programmable layers, enabling advanced electromagnetic wave transformations for communication and sensing applications.…
The Efimov (Thomas) trimers in excited 12 C nuclei, for which no observation exists yet, are discussed by means of analyzing the experimental data of 70(64) Zn( 64 Ni) + 70(64) Zn( 64 Ni) reactions at beam energy of E/A=35MeV/nucleon. In…
Recent advances in singlet-fission research make it imperative that structure-property correlations that determine optical signatures of the triplet-triplet spin biexciton as well as its binding energy be understood precisely. We report…
A full six-dimensional Born-Oppenheimer singlet potential energy surface is constructed for the reaction CaF + CaF $\rightarrow$ CaF$_2$ + Ca using a multireference configuration interaction (MRCI) electronic structure calculation. The {\it…
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
Subatomic systems are pivotal for understanding fundamental baryonic interactions, as they provide direct access to quark-level degrees of freedom. In particular, introducing a strange quark adds "strangeness" as a new dimension, offering a…