✦ LIBER ✦

On the calculation of the frequency-dependent dielectric constant in computer simulations

✍ Scribed by M. Neumann; O. Steinhauser

Publisher: Elsevier Science
Year: 1983
Tongue: English
Weight: 561 KB
Volume: 102
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(83)87455-7

No coin nor oath required. For personal study only.

✦ Synopsis

An equation is derived which relates. for all boundary conditions currently used, the dipole moment fluctuations observed in computer simulations of polar systems to the frequency-dependent dielectric constant. Provided that the moditied dipohr interactions do not explicitly depend upon time, the resultin: formula is of a generalized Ghrum type.

📜 SIMILAR VOLUMES

Computer simulation and the dielectric c

Computer simulation and the dielectric constant of polarizable polar systems

✍ M. Neumann; O. Steinhauser 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 493 KB

Pressure Dependence of the Low-Frequency

Pressure Dependence of the Low-Frequency Dielectric Constant in III–VI Semiconductors

✍ D. Errandonea; A. Segura; V. Muñoz; A. Chevy 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 134 KB 👁 2 views

Pressure Dependence of the Low-Frequency

Pressure Dependence of the Low-Frequency Dielectric Constant of KNbO3

✍ D. Errandonea; E. Moya 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 134 KB 👁 2 views

Accurate calculation of the dielectric c

Accurate calculation of the dielectric constant of water from simulations of a microscopic droplet in vacuum

✍ Thomas Simonson 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 400 KB

We present a successful calculation of the static dielectric constant of water based on simulations of microscopic droplets in vacuum. A 1.5 ns simulation of a 24 ~ radius sphere of TIP3P water gives ~ -82 + 5 at 292 K; a 2 ns simulation of a 14 sphere gives • ffi 82 + 5 at 294 K. Inclusion of all e

On the calculation of the dielectric con

On the calculation of the dielectric constant using the Ewald-Kornfeld tensor

✍ M. Neumann; O. Steinhauser 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 553 KB

hlsritur fir ExperinlentalpIl~~-~. UnirersitZt Men. Strudlhofgasse 4. A-l 090 Viemra. Ausrria and 0. STEINHAUSER Institut fair i%eoretische Cllemie mid Strahlemhcmie. Utk\_?rsitEt Wien. Mikri~~gerstrasse 2 7. d-l 090 Henna. Amtrio

On the theoretical calculation of the di

On the theoretical calculation of the dielectric constant of dilute electrolyte solutions

✍ G.N. Patey; Frank Garisto 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 325 KB

In dilute ionic solutions. the solute-dependenl dielectric txnslanl varies as a lmzar runclion of concentrallon In Lhis note we consider alternative theoretical router; to the limiting slope. and compare numerical resulls for ions in dipolar hard-sphere and water-like solvents