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#Quantumwise setting deice calculation parameters full#
Here, we carry out density functional theory (DFT) calculations of the structure and the full phonon dispersion of crystalline naphthalene, a well-characterized acene crystal for which detailed neutron-diffraction measurements, as well as infrared and Raman spectroscopy, are available.
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Phonon scattering can be an important facilitator and dissipation mechanism in charge separation and carrier transport processes. « lessĪcene molecular crystals are of current interest in organic optoelectronics, both as active materials and for exploring and understanding new phenomena. We conclude with a roadmap of the conceptual, methodological, practical, and numerical challenges that remain in obtaining a universally applicable and truly predictive vdW method for realistic molecular systems and materials. The performance of these models in predicting binding energetics as well as structural, electronic, and thermodynamic properties is connected with the theoretical concepts and provides a numerical summary of the state-of-the-art in the field. Particular attention is paid to the intriguing nature of many-body vdW interactions, whose fundamental relevance has recently been highlighted in several landmark experiments. Here, we explore the conceptual and mathematical ingredients required for an exact treatment of vdW interactions, and present a systematic and unified framework for classifying the current first-principles vdW methods based on the adiabatic-connection fluctuation–dissipation (ACFD) theorem (namely the Rutgers–Chalmers vdW-DF, Vydrov–Van Voorhis (VV), exchange-hole dipole moment (XDM), Tkatchenko–Scheffler (TS), more » many-body dispersion (MBD), and random-phase approximation (RPA) approaches). These forces are quantum mechanical in origin and arise from electrostatic interactions between fluctuations in the electronic charge density. Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and influence the structure, stability, dynamics, and function of molecules and materials throughout chemistry, biology, physics, and materials science. The insights from this study are important for a better understanding of the long-range nature of vdW interactions in nanostructured solids. We demonstrate that, by considering higher-order contributions and the dynamical screening, the DFT + vdW method can yield sublimation energies of fullerenes in good agreement with reference values, followed by vdW-DF and DFT-D2. However, these two effects make opposite contributions, leading to significant error cancellation between these two contributions. (ORNL), Oak Ridge, TN (United States) Sponsoring Org.: USDOE Office of Science (SC), Basic Energy Sciences (BES) OSTI Identifier: 1185492 Alternate Identifier(s): OSTI ID: 1238887 Grant/Contract Number: DE-AC05-00OR22725 FG02-12ER16362 DMR-1145968 VR-2011-4052 VR-2010-4149 CSD MSED Resource Type: Journal Article: Accepted Manuscript Journal Name: Reports on Progress in Physics Additional Journal Information: Journal Volume: 78 Journal Issue: 6 Journal ID: ISSN 0034-4885 Publisher: IOP Publishing Country of Publication: United States Language: English Subject: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND = ).
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Publication Date: Research Org.: Oak Ridge National Lab. Wake Forest Univ., Winston-Salem, NC (United States).
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of California, Berkeley, CA (United States) (LBNL), Berkeley, CA (United States) Univ.