相关论文: Relativistic Exact Two-Component Coupled-Cluster S…
The relativistic coupled-cluster (RCC) theory has been applied recently to a number of heavy molecules to determine their properties very accurately. Since it demands large computational resources, the method is often approximated to…
Precision measurements of Schiff moments in heavy, deformed nuclei are sensitive probes of beyond Standard Model $T,P$-violation in the hadronic sector. While the most sensitive limits on Schiff moments to date are set with diamagnetic…
The electric dipole moments of closed-shell atoms are sensitive to the parity and time-reversal violating phenomena in the nucleus. The nuclear Schiff moment is one such property, it arises from the parity and time reversal violating…
We develop an analytic-gradient based method for relativistic coupled-cluster calculations of effective electric field, $\mathcal{E}_{\text{eff}}$, with improved efficiency and robustness over the previous state of the art. The enhanced…
Two-particle correlations are a widely used tool for studying relativistic nuclear collisions. Multiplicity fluctuations comparing charge and particle species have been studied as a possible signal for Quark-Gluon Plasma (QGP) and the QCD…
Searches for the nuclear magnetic quadrupole moment (MQM) and nuclear Schiff moment (NSM) have high discovery potential for violations of time ($T$) and parity ($P$) reversal symmetries beyond the Standard Model. Molecules containing heavy…
Nuclear Schiff moments (NSMs) are sensitive probes for physics beyond the Standard Model of particle physics, signaling violations of time-reversal and parity-inversion symmetries in atomic nuclei. In this Letter, we report the first-ever…
A relativistic version of the coupled-cluster single-double (CCSD) method is developed for atoms with a single valence electron. In earlier work, a linearized version of the CCSD method (with extensions to include a dominant class of triple…
Determination of nuclear moments for many nuclei relies on the computation of hyperfine constants, with theoretical uncertainties directly affecting the resulting uncertainties of the nuclear moments. In this work we improve the precision…
Recent relativistic coupled-cluster (RCC) calculations of electric dipole moments (EDMs) of diamagnetic atoms due to parity and time-reversal violating (P,T-odd) interactions, that are essential ingredients for probing new physics beyond…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
This paper reviews the calculation of nuclear Schiff moments, which one must know in order to interpret experiments that search for time-reversal-violating electric dipole moments in certain atoms and molecules. After briefly reviewing the…
Heavy atom compounds represent a challenge for computational chemistry, due to the need for simultaneous treatment of relativistic and correlation effects. Often such systems exhibit also strong correlation which hampers the application of…
Theory can provide important support at all the stages of spectroscopic experiments, from planning the measurements to the interpretation of the results. Such support is particularly valuable for the challenging experiments on heavy,…
Measurements of nuclear spin-dependent parity-violating (NSD-PV) effects provide an excellent opportunity to test nuclear models and to search for physics beyond the Standard Model. Molecules possess closely-spaced states with opposite…
The nuclear electric quadrupole moment (NQM) of $^{87}$Sr has recently been revisited using high-precision relativistic atomic calculations [B. Lu et al., Phys. Rev. A 100, 012504 (2019)], indicating that the currently accepted value should…
Coupled-cluster theory is a powerful tool for first-principles calculations of atomic nuclei, enabling accurate predictions of nuclear observables across the Segr\`e chart. While coupled-cluster computations are especially efficient at…
We perform sensitive nuclear magnetic resonance (NMR) with spin ensembles which are polarized by nitrogen vacancy centers (NV centers) in diamond at room-temperature. With a near shot-noise-limited photoluminescence detection and a highly…
The open-shell reference relativistic equation-of-motion coupled-cluster method within its four-component description is successfully implemented with the consideration of single- and double- excitation approximation. The one-body and…
With increasing demand for accurate calculation of isotope shifts of atomic systems for fundamental and nuclear structure research, an analytic energy derivative approach is presented in the relativistic coupled-cluster theory framework to…