论文部分内容阅读
Avoiding the Born-Oppenheimer separation between electrons and protons:explicitly correlated wavefun
【机 构】
:
Department of Chemistry,University of Illinois at Urbana-Champaign,United States
【出 处】
:
The 15th ICQC International Congress of Quantum Chemistry(第1
【发表日期】
:
2015年期
其他文献
Electronic excitations determine the characteristics of materials all over science and technology,from photochemistry to radiation defects,from synchrotron expe
会议
Orbital optimization schemes in diverse quantum chemical models are usually based on the unitary transformation of orbitals to minimize the pertinent energy fun
会议
Modulation of the molecular orbitals in molecular systems is useful to tune the performance of electron/spin transport [1].Such transport phenomena in molecular
会议
This talk will emphasize recent theory and experiments which have probed the effect of arrays of gold particles in 1D,2D and 3D on optical response,with emphasi
会议
Our daily experience tells us that sunlight focused by a lens can result in spatially confined light with high intensity.Similarly,a metallic nanocavity can act
会议
Doubly hybrid(DH) functionals present a new class of density functionals,which enfold the non-local orbital-dependent components not only in the exchange part,b
会议
In this talk,I will present our recent efforts in developing the computationally efficient approaches for the vibrational and vibronic spectra.
会议
Electronic processes in supramolecular systems:a multiscale strategy combing quantum chemistry and p
会议
This presentation will focus on systems and properties considered hard or intractable with conventional electronic structure methods.In the first part,I will re
会议