References of "Hermann, Jan"
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See detailPhonon-Polariton Mediated Thermal Radiation and Heat Transfer among Molecules and Macroscopic Bodies: Nonlocal Electromagnetic Response at Mesoscopic Scales
Venkataram, Prashanth S.; Hermann, Jan; Tkatchenko, Alexandre UL et al

in Physical Review Letters (2018), 121

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See detailvan der Waals Interactions in Material Modelling
Hermann, Jan; Tkatchenko, Alexandre UL

in Handbook of Materials Modeling: Methods: Theory and Modelling (2018)

Van der Waals (vdW) interactions stem from electronic zero-point fluctuations and are often critical for the correct description of structure, stability, and response properties of molecules and materials ... [more ▼]

Van der Waals (vdW) interactions stem from electronic zero-point fluctuations and are often critical for the correct description of structure, stability, and response properties of molecules and materials, including biomolecules, nanomaterials, and material interfaces. Here, we give a conceptual as well as mathematical overview of the current state of modeling vdW interactions,focusing in particular on the consequences of different approximations for practical applications. We present a systematic classification of approximate first-principles models based on the adiabatic-connection fluctuation-dissipation theorem, namely the nonlocal density functionals, interatomic methods, and methods based on the random-phase approximation. The applicability of these methods to different types of materials and material properties is discussed in connection with availability of theoretical and experimental benchmarks. We conclude with a roadmap of the open problems that remain to be solved to construct a universal, efficient, and accurate vdW model for realistic material modeling. [less ▲]

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See detailFirst-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
Hermann, Jan; DiStasio Jr.; Tkatchenko, Alexandre UL

in Chemical Reviews (2017), 117

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 ... [more ▼]

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. These forces are quantum mechanical in origin and arise from electrostatic interactions between fluctuations in the electronic charge density. 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), many-body dispersion (MBD), and random-phase approximation (RPA) approaches). Particular attention is paid to the intriguing nature of many-body vdW interactions, whose fundamental relevance has recently been highlighted in several landmark experiments. 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. 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. [less ▲]

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See detailUnifying Microscopic and Continuum Treatments of van der Waals and Casimir Interactions
Venkataram, Prashanth S.; Hermann, Jan; Tkatchenko, Alexandre UL et al

in Physical Review Letters (2017), 118(1), 266802

We present an approach for computing long-range van der Waals (vdW) interactions between complex molecular systems and arbitrarily shaped macroscopic bodies, melding atomistic treatments of electronic ... [more ▼]

We present an approach for computing long-range van der Waals (vdW) interactions between complex molecular systems and arbitrarily shaped macroscopic bodies, melding atomistic treatments of electronic fluctuations based on density functional theory in the former with continuum descriptions of strongly shape dependent electromagnetic fields in the latter, thus capturing many-body and multiple scattering effects to all orders. Such a theory is especially important when considering vdW interactions at mesoscopic scales, i.e., between molecules and structured surfaces with features on the scale of molecular sizes, in which case the finite sizes, complex shapes, and resulting nonlocal electronic excitations of molecules are strongly influenced by electromagnetic retardation and wave effects that depend crucially on the shapes of surrounding macroscopic bodies. We show that these effects together can modify vdW interaction energies and forces, as well as molecular shapes deformed by vdW interactions, by orders of magnitude compared to previous treatments based on Casimir-Polder, nonretarded, or pairwise approximations, which are valid only at macroscopically large or atomic-scale separations or in dilute insulating media, respectively. [less ▲]

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See detailNanoscale $\uppi$\textendash$\uppi$ stacked molecules are bound by collective charge fluctuations
Hermann, Jan; Alfè, Dario; Tkatchenko, Alexandre UL

in Nature Communications (2017), 8

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See detailTuning Intermolecular Interactions with Nanostructured Environments
Chattopadhyaya, Mausumi; Hermann, Jan; Poltavsky, Igor et al

in Chemistry of Materials (2016), ASAP

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See detailCommunication: Many-body stabilization of non-covalent interactions: Structure, stability, and mechanics of Ag3Co(CN)6 framework
Liu, Xiaofei; Hermann, Jan; Tkatchenko, Alexandre UL

in The Journal of Chemical Physics (2016), 145(24), 241101

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