Bulletin of the American Physical Society
APS March Meeting 2017
Volume 62, Number 4
Monday–Friday, March 13–17, 2017; New Orleans, Louisiana
Session P1: Van der Waals Bonding in Advanced Materials IIIFocus

Hide Abstracts 
Sponsoring Units: DMP DCOMP Chair: Timo Thonhauser, Wake Forest University Room: 260 
Wednesday, March 15, 2017 2:30PM  3:06PM 
P1.00001: LongRange van der Waals Correction to a Semilocal Density Functional: The Tail Need Not Wag the Dog Invited Speaker: John P. Perdew The SCAN [1] (strongly constrained and appropriately normed) metageneralized gradient approximation satisfies all 17 exact constraints that a semilocal functional can. Without being fitted to any bonded system, it correctly describes most kinds of bonding [2], including intermediaterange van der Waals (vdW) interaction. It can be supplemented [3.4] with a longrange vdW correction such as D3 or rVV10, which have the flexibility to exclude any intermediaterange contribution. Accurate results are found for free molecules [3], for molecules weakly bound to metal surfaces [4], and for interlayer binding energies of layered materials [4]. Despite being a pairinteraction model, the rVV10 correction to SCAN also gives a randomphaseapproximationlike longrange contribution to the binding energy curve for graphene on a nickel surface [4]. [1] J. Sun, A. Ruzsinszky, and J.P. Perdew, Phys. Rev. Lett. \textbf{115}, 036402 (2015). [2] J. Sun \textit{et al}., Nature Chem. \textbf{8}, 831 (2016). [3[ J.G. Brandenburg, J.E. Bates, J. Sun, and J.P. Perdew, Phys. Rev. B \textbf{94,} 115144 (2016). [4] H. Peng, Z. Yang, J.P. Perdew, and J. Sun, Phys. Rev. X \textbf{6}, 041005 (2016). [Preview Abstract] 
Wednesday, March 15, 2017 3:06PM  3:18PM 
P1.00002: Improved metallic surface properties using a new van der Waals density functional Abhirup Patra, Jianwei Sun, Jefferson Bates, John P. Perdew An incorrect description of van der Waals (vdW) interactions for different problems using popular density functional theory (DFT) is found in many cases, especially where longrange van der Waals interactions are present. Metallic surfaces are such systems. Physical properties of surfaces such as surface energy and work function can be affected by the longrange van der Waals interaction present at the surface barrier. In this work we explore the performance of the new vdWcorrected nonlocal density functional SCAN$+$rVV10$^{\mathrm{1}}$ for such surfaces. We find that, when the new metaGGA functional SCAN is combined with the nonlocal rVV10 method, it can not only give a better description of the van der Waals interaction in molecules and layered materials, but can be equally used as a more versatile competitor of LDA for metal surfaces. 1.Versatile van der Waals Density Functional Based on a MetaGeneralized Gradient Approximation, H. Peng, Z. Yang, J. P. Perdew, J. Sun, Phys. Rev. X~6, 041005 (2016). Acknowledgments: NSF under DMR1305135, CNS095884, and by DOE under DESC0012575, DEAC0205CH11231 [Preview Abstract] 
Wednesday, March 15, 2017 3:18PM  3:30PM 
P1.00003: A hybrid version of the SCAN functional including longrange dispersion interactions HsinYu Ko, Marcos F. Calegari Andrade, Biswajit Santra, Annabella Selloni, Roberto Car The recently developed metaGGA density functional, called SCAN (strongly constrained and appropriately normed) [1], provides an accurate description of the electronic structure in a broad class of systems characterized by different bonding interactions, including intermediate range vanderWaals (vdW) bonding [2]. Here we consider a hybrid version of the SCAN functional [3] with inclusion of longrange vdW interactions via a reparameterized TkatchenkoScheffler scheme [4]. Calculations for the S22 molecular database, ice hexamer clusters, and bulk ice Ih indicate that this functional further improves the description of vdW and hydrogen bonding interactions. [1] J Sun, A Ruzsinszky, and J P Perdew, PRL 115, 036402 [2] J Sun et al, Nat Chem 8, 831 [3] K Hui and JD Chai, JCP 144, 044114 [4] A Tkatchenko and M Scheffler, PRL 102, 073005 [Preview Abstract] 
Wednesday, March 15, 2017 3:30PM  3:42PM 
P1.00004: Extending the applicability of ManyBody Dispersion (MBD) to largescale systems: DFTB+MBD Martin St\"{o}hr, Reinhard J. Maurer, Alexandre Tkatchenko The inclusion of van der Waals (vdW) dispersion interactions in electronicstructure calculations has significantly extended the applicability of DFT. However, the accessible system sizes with DFT+vdW remain small for many practically relevant applications. On the other hand, DensityFunctional TightBinding (DFTB) is an electronicstructure method of choice for systems with several 1000s of atoms. A severe drawback of DFTB and other semiempirical methods, however, is the missing direct access to atomic polarizabilities, required for most common \textit{ab initio} vdW models. Here, we present a novel approach to derive accurate effective polarizabilities directly from the atomcentered basis set representation of the densitymatrix [1]. This enables the use of sophisticated dispersion models such as the ManyBody Dispersion (MBD) scheme [2] in conjunction with most electronicstructure methods including both DFT and DFTB, thus allowing the investigation of manybody effects in largescale systems. We exemplify the viability of such a combined approach by adressing the impact of manybody dispersion on the solvation effect in biomolecular systems with DFTB+MBD. [1] M. St\"{o}hr et al., J. Chem. Phys. 144, 151101, 2016; [2] A. Tkatchenko et al., Phys. Rev. Lett. 108, 236402, 2012. [Preview Abstract] 
Wednesday, March 15, 2017 3:42PM  3:54PM 
P1.00005: (De)stabilizing dispersion interactions via external electric charges Andrii Kleshchonok, Alexandre Tkatchenko Van der Waals (vdW) or dispersion interactions play a central role in the structure, stability, and reaction mechanisms in large variety of molecules and materials. However, in many situations of interest in material science and biophysics, vdW interactions should account for the coupling with external (in)homogeneous electric fields. In this work we address the effect of external static charge field on longrange electron correlations. By using the quantum Drude oscillator model, we derive analytical expressions of the charge induced dipolequadrupole dispersion energy, that is accounted neither in standard DFT methods, nor in popular vdW correction schemes. Analysing the scaling laws of this dispersion term, we conclude that positive charge stabilizes dispersion interactions, while a negative charge has an opposite effect. Benchmark over S22 molecular dataset estimates the induced dispersion to be in the range of 20300 \% of conventional electrostatic energy. Our findings could have broad potential implications, including exfoliation of 2D materials, chemical reaction rates in charged droplets, and biological membranes. [Preview Abstract] 
Wednesday, March 15, 2017 3:54PM  4:06PM 
P1.00006: Unifying microscopic and continuum treatments of van der Waals and Casimir interactions Prashanth Venkataram, Jan Hermann, Alexandre Tkatchenko, Alejandro Rodriguez We present an approach for computing longrange, dispersive 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 (DFT) in the former, with continuum descriptions of strongly shapedependent electromagnetic fields in the latter, thus capturing manybody 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 interactions by orders of magnitude compared to previous treatments based on CasimirPolder [1] or nonretarded [2] approximations, which are valid only at macroscopically large or atomicscale separations, respectively. [1] J. F. Babb, J. Phys: Conf. Ser. 19, 1 (2005) [2] J. F. Dobson and T. Gould, J. Phys: Condensed Matter 24, 073201 (2012) [Preview Abstract] 
Wednesday, March 15, 2017 4:06PM  4:18PM 
P1.00007: Unified manybody approach to van der Waals interactions based on semilocal polarizability functional Jan Hermann, Matthias Scheffler, Alexandre Tkatchenko Electromagnetic coupling of charge fluctuations leads to van der Waals (vdW) attraction in systems ranging from metal nanoparticles to dielectric materials. In this regard, broadly applicable and accurate description of vdW interactions in complex materials is an elusive and unsolved puzzle. Many promising approaches model various subsets of this general problem, but are limited in scope by the underlying parametrization (atomic models), in accuracy due to missing manybody interactions (nonlocal density functionals), or in efficiency by working with virtual orbital space (e.g., randomphase approximation). Here, we present a unifying method that combines key elements from different theories and accurately describes vdW interactions in covalent, ionic, and metallic systems. In particular, we employ a semilocal polarizability functional of the electron density and its gradient to parametrize material response and its coupling within the manybody dispersion framework, and demonstrate the generality of the method on binding in molecular dimers and crystals, carbonbased nanomaterials, oxides, and salts, as well as on adsorption of molecules on metal surfaces. Our approach allows consistent modelling of a wide spectrum of materials as well as hybrid materials with mixed bond types. [Preview Abstract] 
Wednesday, March 15, 2017 4:18PM  4:30PM 
P1.00008: vdWDF $+U$ description of solid oxygen at low pressure Shusuke Kasamatsu, Takeo Kato, Osamu Sugino Oxygen is known to solidify at low temperature into the paramagnetic cubic $\gamma$ phase under 54 K, rhombohedral frustrated magnet $\beta$ phase under 44 K, and the monoclinic antiferromagnetic $\alpha$ phase under 24 K [1]. The structures of these phases result from a subtle balance of the van der Waals and spinspin interactions between O$_2$ molecules, and their description using conventional semilocal density functional approximations have proved to be quite unsatisfactory. Recently developed vdWDF functionals solve the problem partially, but due to inaccruate description of the exchange interaction, the predicted lattice parameters of the $\alpha$ phase are still off by as large as 15\% compared to experiment [1]. Semiempirical tuning of spinspin interaction in the vdWDF energy functional (vdWDFSGC [1]) have also yielded subpar results. In this work, we report that the DFT$+U$ approach used in combination with certain vdWDF functionals performs surprisingly well in this regard [2]. This is explained by the correction of overbinding between antiferromagnetic O$_2$ pairs due to the onsite $U$ interaction applied on the O p orbitals. [1] M. Obata et al.: Phys. Procedia 75, 771 (2015). [2] S. Kasamatsu, T. Kato, and O. Sugino, arXiv:1606.08568 [condmat.mtrlsci] [Preview Abstract] 
Wednesday, March 15, 2017 4:30PM  4:42PM 
P1.00009: The Dipole Polarizability of a CondensedPhase Water Molecule Ka Un Lao, Jaclyn Lunger, Junteng Jia, Robert DiStasio The dipole polarizability, $\alpha$, provides a measure of the tendency of a molecule or material to deform (or polarize) in the presence of an electric field and is a critical component of the induction and dispersion interactions. Within the framework of density functional theory (DFT), we present a hierarchy of first principles based approaches for computing the dipole polarizability of a molecule located in the condensed phase. This hierarchy includes a successive treatment of both shortrange (hybridization, Pauli exchangerepulsion, etc.) and longrange (Coulomb) electrodynamical response screening in the computation of $\alpha$, while simultaneously accounting for the surrounding condensedphase environment. Utilizing highly accurate liquid water configurations generated from van der Waals inclusive hybrid DFT based ab initio molecular dynamics, we computed $\alpha$ for this ensemble of liquid water molecules as a first application of this approach. In addition, we introduce a practical yet highly accurate scheme for assigning the polarizability of a water molecule onthefly during liquid water simulations that is straightforward to use in current polarizable force fields when computing the induction and dispersion interactions in largescale aqueous environments. [Preview Abstract] 
Wednesday, March 15, 2017 4:42PM  4:54PM 
P1.00010: Parameterization of Nonbonded Interactions between Molybdenum Disul?de and Water Mohammad Heiranian, Yanbin Wu, Narayana Aluru Recently, singlelayer nanoporous molybdenum disulfide (MoS$_{\mathrm{2}})$ membranes have been found to be a promising material in various applications such as DNA sequencing, water purification and power generation. To understand the physics taking place in such nanofluidics systems, an accurate forcefield is needed to describe the van der Waals and coulombic interactions between MoS$_{\mathrm{2}}$ and water. In this work, the highaccuracy adiabaticconnection fluctuationdissipation based random phase approximation (RPA) method is used to implement waterMoS$_{\mathrm{2}}$ parameters for use in molecular dynamics simulations. The accuracy of the developed parameters is validated by comparing the resulting waterMoS$_{\mathrm{2}}$ contact angle, an interface property, from MD with that of experiments. The accurate description of waterMoS$_{\mathrm{2}}$ interface, studied here, will facilitate the future studies of the abovementioned applications. [Preview Abstract] 
Wednesday, March 15, 2017 4:54PM  5:06PM 
P1.00011: Plasmons in quasitwodimensional metals Felipe H. da Jornada, Lede Xian, H. Sener Sen, Angel Rubio, Steven G. Louie We employ ab initio densityfunctional theory (DFT) and GW calculations to understand and predict the plasmon dispersion in quasitwodimensional (quasi2D) metals. We show that, unlike what is found in idealized 2D electron gases, plasmons are virtually dispersionless in real quasi2D metals for a wide range of excitation wave vectors that are experimentally accessible. We further develop a simpler model that captures this plasmon dispersion in quasi2D metals and which depends on a single parameter: the characteristic screening length due to interband transitions. Our ab initio calculations further predict that monolayer metallic transition metal dichalcogenides are excellent candidates to explore these dispersionless (flat) plasmons: having large excitation energy that is away from the Landau damping regions makes them ideal systems to support longlived, spatiallylocalized 2D plasmons which are highly tunable with substrate. This work is supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division; the National Science Foundation; the European Research Council project (ERC2015AdG694097), and the AFOSR Grant No. FA23861510006 AOARD 144088. [Preview Abstract] 
Wednesday, March 15, 2017 5:06PM  5:18PM 
P1.00012: Topological phase transition from trigonal warping in van der Waals multilayers Junjie Zeng, Yafei Ren, Zhenhua Qiao We investigate theoretically in Bernalstacked bilayer graphene system the effect of the trigonal warping, which stems from the interlayer hopping, upon distinctive topological phases, such as the quantum anomalous Hall effect as well as the quantum valley Hall effect. We find that the trigonal warping plays a vital part in the formation of topological phases in large exchange field and/or interlayer potential difference by changing Chern numbers. The presence of the trigonal warping terms shrinks the phase space of quantum anomalous/valley Hall effect and leads to the emergence of the valleypolarized quantum anomalous Hall effect with high Chern numbers ranging from C $=$ 7 to 7. Inspired by those findings, we believe that, in a larger sense, it is auspicious for other van der Waals layerstructured materials to possess similar constructive effect under the considerations alike. [Preview Abstract] 
Follow Us 
Engage
Become an APS Member 
My APS
Renew Membership 
Information for 
About APSThe American Physical Society (APS) is a nonprofit membership organization working to advance the knowledge of physics. 
© 2020 American Physical Society
 All rights reserved  Terms of Use
 Contact Us
Headquarters
1 Physics Ellipse, College Park, MD 207403844
(301) 2093200
Editorial Office
1 Research Road, Ridge, NY 119612701
(631) 5914000
Office of Public Affairs
529 14th St NW, Suite 1050, Washington, D.C. 200452001
(202) 6628700