메뉴 건너뛰기




Volumn 2, Issue 6, 2006, Pages 1482-1491

Feynman-Kleinert linearized path integral (FK-LPI) algorithms for quantum molecular dynamics, with application to water and He(4)

Author keywords

[No Author keywords available]

Indexed keywords


EID: 33846237369     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct600167s     Document Type: Article
Times cited : (50)

References (43)
  • 20
    • 33846223918 scopus 로고    scopus 로고
    • We note that a Boltzmann Wigner transform based on effective frequency theory has previously been considered by Cuccoli, Tognetti, Verrucchi, and Vaia in Phys. Rev. A 1992, 45, 8418-8429. We thank Ruggero Vaia for bringing this to our attention. However, their paper does not use the quasi-density operator formalism
    • We note that a Boltzmann Wigner transform based on effective frequency theory has previously been considered by Cuccoli, Tognetti, Verrucchi, and Vaia in Phys. Rev. A 1992, 45, 8418-8429. We thank Ruggero Vaia for bringing this to our attention. However, their paper does not use the quasi-density operator formalism.
  • 21
    • 33846221962 scopus 로고    scopus 로고
    • Available quantum studies of water models predict an overall decrease in structure when quantum effects are included.22,34 In an ab initio quantum MD study, Chen and co-workers23 have observed generally comparable behavior to empirical models. However, they observed a more structured quantum OH radial distribution function, relative to classical, and rationalized this by an increase in polarity of the molecules, brought about by an increase in the anharmonic OH bond length when including quantum effects. We note that examination of such a quantum effect is not accessible in the present study, because the SPCf potential is harmonic in the OH stretch, and quantization of the nuclei will not change the bond lengths in contrast to a Morse potential
    • Available quantum studies of water models predict an overall decrease in structure when quantum effects are included.22,34 In an ab initio quantum MD study, Chen and co-workers23 have observed generally comparable behavior to empirical models. However, they observed a more structured quantum OH radial distribution function, relative to classical, and rationalized this by an increase in polarity of the molecules, brought about by an increase in the anharmonic OH bond length when including quantum effects. We note that examination of such a quantum effect is not accessible in the present study, because the SPCf potential is harmonic in the OH stretch, and quantization of the nuclei will not change the bond lengths (in contrast to a Morse potential).
  • 33


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.