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Computation of Dynamic Polarizabilities and van der Waals Coefficients from Path-Integral Monte Carlo

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Computation of Dynamic Polarizabilities and van der Waals Coefficients from Path-Integral Monte Carlo. / Tiihonen, Juha; Kylänpää, Ilkka; Rantala, Tapio T.

In: Journal of Chemical Theory and Computation, Vol. 14, 02.10.2018, p. 5750-5763.

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Tiihonen, Juha ; Kylänpää, Ilkka ; Rantala, Tapio T. / Computation of Dynamic Polarizabilities and van der Waals Coefficients from Path-Integral Monte Carlo. In: Journal of Chemical Theory and Computation. 2018 ; Vol. 14. pp. 5750-5763.

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@article{713a7baa68e94299991af23fa6508758,
title = "Computation of Dynamic Polarizabilities and van der Waals Coefficients from Path-Integral Monte Carlo",
abstract = "We demonstrate computation of total dynamic multipole polarizabilities using path-integral Monte Carlo method (PIMC). The PIMC approach enables accurate thermal and nonadiabatic mixing of electronic, rotational, and vibrational degrees of freedom. Therefore, we can study the thermal effects, or lack thereof, in the full multipole spectra of the chosen one- and two-electron systems: H, Ps, He, Ps2, H2, and HD+. We first compute multipole-multipole correlation functions up to octupole order in imaginary time. The real-domain spectral function is then obtained by analytical continuation with the maximum entropy method. In general, sharpness of the active spectra is limited, but the obtained off-resonant polarizabilities are in good agreement with the existing literature. Several weak and strong thermal effects are observed. Furthermore, the polarizabilities of Ps2 and some higher multipole and higher frequency data have not been published before. In addition, we compute isotropic dispersion coefficients C6, C8, and C10 between pairs of species using the simplified Casimir-Polder formulas.",
author = "Juha Tiihonen and Ilkka Kyl{\"a}np{\"a}{\"a} and Rantala, {Tapio T.}",
year = "2018",
month = "10",
day = "2",
doi = "10.1021/acs.jctc.8b00859",
language = "English",
volume = "14",
pages = "5750--5763",
journal = "Journal of Chemical Theory and Computation",
issn = "1549-9618",
publisher = "American Chemical Society",

}

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TY - JOUR

T1 - Computation of Dynamic Polarizabilities and van der Waals Coefficients from Path-Integral Monte Carlo

AU - Tiihonen, Juha

AU - Kylänpää, Ilkka

AU - Rantala, Tapio T.

PY - 2018/10/2

Y1 - 2018/10/2

N2 - We demonstrate computation of total dynamic multipole polarizabilities using path-integral Monte Carlo method (PIMC). The PIMC approach enables accurate thermal and nonadiabatic mixing of electronic, rotational, and vibrational degrees of freedom. Therefore, we can study the thermal effects, or lack thereof, in the full multipole spectra of the chosen one- and two-electron systems: H, Ps, He, Ps2, H2, and HD+. We first compute multipole-multipole correlation functions up to octupole order in imaginary time. The real-domain spectral function is then obtained by analytical continuation with the maximum entropy method. In general, sharpness of the active spectra is limited, but the obtained off-resonant polarizabilities are in good agreement with the existing literature. Several weak and strong thermal effects are observed. Furthermore, the polarizabilities of Ps2 and some higher multipole and higher frequency data have not been published before. In addition, we compute isotropic dispersion coefficients C6, C8, and C10 between pairs of species using the simplified Casimir-Polder formulas.

AB - We demonstrate computation of total dynamic multipole polarizabilities using path-integral Monte Carlo method (PIMC). The PIMC approach enables accurate thermal and nonadiabatic mixing of electronic, rotational, and vibrational degrees of freedom. Therefore, we can study the thermal effects, or lack thereof, in the full multipole spectra of the chosen one- and two-electron systems: H, Ps, He, Ps2, H2, and HD+. We first compute multipole-multipole correlation functions up to octupole order in imaginary time. The real-domain spectral function is then obtained by analytical continuation with the maximum entropy method. In general, sharpness of the active spectra is limited, but the obtained off-resonant polarizabilities are in good agreement with the existing literature. Several weak and strong thermal effects are observed. Furthermore, the polarizabilities of Ps2 and some higher multipole and higher frequency data have not been published before. In addition, we compute isotropic dispersion coefficients C6, C8, and C10 between pairs of species using the simplified Casimir-Polder formulas.

U2 - 10.1021/acs.jctc.8b00859

DO - 10.1021/acs.jctc.8b00859

M3 - Article

VL - 14

SP - 5750

EP - 5763

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

SN - 1549-9618

ER -