On the basis of Wilson's work in which the vertical electric dipole is centrally located in GHz Transverse ElectroMagnetic (GTEM) cell, we deduce the expression for the field distribution excited by an electric di...On the basis of Wilson's work in which the vertical electric dipole is centrally located in GHz Transverse ElectroMagnetic (GTEM) cell, we deduce the expression for the field distribution excited by an electric dipole in the case that the dipole is not centrally located. It will be useful for EMC measurements using GTEM cell.展开更多
In the past few years,the renormalized excitonic model(REM)approach was developed as an efficient low-scaling ab initio excited state method,which assumes the low-lying excited states of the whole system are a linear ...In the past few years,the renormalized excitonic model(REM)approach was developed as an efficient low-scaling ab initio excited state method,which assumes the low-lying excited states of the whole system are a linear combination of various single monomer excitations and utilizes the effective Hamiltonian theory to derive their couplings.In this work,we further extend the REM calculations for the evaluations of first-order molecular properties(e.g.charge population and transition dipole moment)of delocalized ionic or excited states in molecular aggregates,through generalizing the effective Hamiltonian theory to effective operator representation.Results from the test calculations for four different kinds of one dimensional(1D)molecular aggregates(ammonia,formaldehyde,ethylene and pyrrole)indicate that our new scheme can efficiently describe not only the energies but also wavefunction properties of the low-lying delocalized electronic states in large systems.展开更多
基金Supported by the Innovation Project of Chinese Academy of Sciences
文摘On the basis of Wilson's work in which the vertical electric dipole is centrally located in GHz Transverse ElectroMagnetic (GTEM) cell, we deduce the expression for the field distribution excited by an electric dipole in the case that the dipole is not centrally located. It will be useful for EMC measurements using GTEM cell.
基金supported by the National Natural Science Foundation of China(No.22073045)the Fundamental Research Funds for the Central Universities。
文摘In the past few years,the renormalized excitonic model(REM)approach was developed as an efficient low-scaling ab initio excited state method,which assumes the low-lying excited states of the whole system are a linear combination of various single monomer excitations and utilizes the effective Hamiltonian theory to derive their couplings.In this work,we further extend the REM calculations for the evaluations of first-order molecular properties(e.g.charge population and transition dipole moment)of delocalized ionic or excited states in molecular aggregates,through generalizing the effective Hamiltonian theory to effective operator representation.Results from the test calculations for four different kinds of one dimensional(1D)molecular aggregates(ammonia,formaldehyde,ethylene and pyrrole)indicate that our new scheme can efficiently describe not only the energies but also wavefunction properties of the low-lying delocalized electronic states in large systems.
