Equation-of-motion/Linear-response Coupled Cluster Methods with an Approximate Treatment on Triples for Singly-excited States with Pronounced Double Excitation Character

In this work,we investigate the performance of various equation-of-motion/linear-response coupled cluster(EOM/LR-CC)methods with an approximate treatment for triples on excitation energies(EEs)by comparing with EOM-CCSDT(SDT=single,double,triple excitations)results.The focus of this work is on singly-excited states with percentages of the single excitation part(R_(1),%)from CC3 between 50%and 80%,i.e.,excited states with a pronounced double excitation character.CC3 is shown to provide EEs that agree well with EOM-CCSDT results for such excited states.Moreover,reliable EEs can be obtained with EOM-CCSD(T)(a)^(*) and CCSDR(3)for excited states with R1 from CC3 larger than 80%.As for singly-excited states with R1 from CC3 between 80%and 50%,EEs with EOM-CCSD^(*),CCSDR(T)andδ-CR-EOM-CC(2,3)-D agree reasonably well with those of EOM-CCSDT.However,it is too costly to choose a proper method for singly-excited states based on R_(1) of CC3 since CC3 is a rather expensive method.On the other hand,our results show that difference between EEs with EOM-CCSD and EOM-CCSD(T)(a)*[ΔE_((T)(a)*)]correlates well with R1 from CC3 andΔE_((T)(a)*)is about 0.25 eV when R_(1)(CC3)is 80%.Appropriate methods to obtain reasonable EEs for singly-excited state can be chosen based on whetherΔE_((T)(a)*)is larger than 0.25 eV.

A modified analytical model of the alkali-metal atomic magnetometer employing longitudinal carrier field

Alkali-metal atomic magnetometers employing longitudinal carrier magnetic field have ultrahigh sensitivity to measure transverse magnetic fields and have been applied in a variety of precise-measurement science and technologies.In practice,the magnetometer response is not rigorously proportional to the measured transverse magnetic fields and the existing fundamental analytical model of this magnetometer is effective only when the amplitudes of the measured fields are very small.In this paper,we present a modified analytical model to characterize the practical performance of the magnetometer more definitely.We find out how the longitudinal magnetization of the alkali metal atoms vary with larger transverse fields.The linear-response capacity of the magnetometer is determined by these factors:the amplitude and frequency of the longitudinal carrier field,longitudinal and transverse spin relaxation time of the alkali spins and rotation frequency of the transverse fields.We give a detailed and rigorous theoretical derivation by using the perturbation-iteration method and simulation experiments are conducted to verify the validity and correctness of the proposed modified model.This model can be helpful for measuring larger fields more accurately and configuring a desirable magnetometer with proper linear range.