Bulletin of the American Physical Society
APS March Meeting 2018
Volume 63, Number 1
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session E02: Developments of DFT from Quantum to Statistical Mechanics (III)Focus

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Sponsoring Units: DCP DCOMP Chair: Michael Payne, Univ of Cambridge Room: LACC 150B 
Tuesday, March 6, 2018 8:00AM  8:36AM 
E02.00001: Dynamical density functional theory for the collective behavior of active particles Invited Speaker: Hartmut Loewen The collective behavior of active particles represents a fascinating part of nonequilibrium manybody physics with a wealth of phenomena like swarming, activityinduced phase separation and active turbulence. In this contribution we propose an ab initio theory based on the individual active particles (or microswimmers) which is based on the dynamical density functional theory (DDFT) of classical Brownian particles. As an important and nontrivial extension, hydrodynamic interactions between the particles mediated by fluid flow are incorporated such that pushers, pullers and neutral swimmers can be discriminated in the DDFT. As an example, the theory predicts a hydrodynamic pumping state in confined active suspensions both for linear swimmers and circle swimmers which will be proposed and discussed and put into relation with recent experiments. 
Tuesday, March 6, 2018 8:36AM  8:48AM 
E02.00002: A Density Functional Theory Study of Magnetic Fields Effects on the Intermolecular Interactions Hemanadhan Myneni, Dariusz Kedziera, Jan Andzelm, Erik Tellgren, Trygve Helgaker, Krzysztof Szalewicz Studies of strong magnetic fields (MFs) effects on the intermolecular interactions are important for the ongoing quest of designing exotic novel molecular materials. In particular, the influence of strong MFs on the physicochemical properties of liquid water has been a very controversial subject for a long time due to low reproducibility and little consistency of the reported results. All these controversies can now be resolved using the recently developed LONDON code [12] that provides accurate description of properties of molecules in fields of arbitrary strength. We performed calculations using several density functionals and currentdensity functionals (within KSCDFT) for water clusters in MFs of varying strength, including 40 tesla, the strongest field currently available in laboratories. All these calculations were performed using uncontracted augccpCVDZ basisset. Performance of functionals were assessed with reference to MP2 values for smaller clusters. Further, among all the considered functionals, the one with the least RMSE is chosen to study larger clusters. 
Tuesday, March 6, 2018 8:48AM  9:00AM 
E02.00003: Fitting a Round Peg into a Round Hole 
Constructing an Asymptotically Correct Generalized Gradient Approximation. Antonio Cancio, Kieron Burke, Guo Chen, Brandon Krull We revisit the two derivations of the PBE correlation functional: the realspace cutoff of the exchangecorrelation hole and the imposition of exact conditions. These differ in the LiebSimon limit, exemplified by the scaling of neutral atoms to infinite N and Z. In this limit, LDA becomes relatively exact and the correction to it provides a norm for the systematic construction of GGA's. We use the leading correction for neutral atoms to design an asymptotically corrected correlation GGA as a compromise between the two constructions of PBE, one which becomes relatively more accurate for atoms with increasing atomic number. When paired with an asymptotically correct model for exchange, this acGGA satisfies more exact conditions than PBE. Combined with the known densitydependence of the gradient expansion for correlation, this correction accurately reproduces correlation energies of closed shell atoms down to Be. We test this acGGA for atoms and molecules, finding substantial improvements over PBE, but also show that optimal global hybrids of acGGA do not improve upon PBE0, and are similar to metaGGA values. We discuss the relevance of these results to Jacob’s ladder of nonempirical density functional construction. 
Tuesday, March 6, 2018 9:00AM  9:12AM 
E02.00004: Benchmark of computationally efficient selfinteraction corrections using Fermi orbitals (FOSIC) in DFT. Fredy Aquino, Bryan Wong We recently implemented Fermi orbital selfinteraction corrections (FOSIC) in the open source software platform NWChem. 
Tuesday, March 6, 2018 9:12AM  9:24AM 
E02.00005: Ultra LongRange Ab Initio Calculations Tristan Müller, Sangeeta Sharma, Eberhard K Gross, John Dewhurst We propose a generalization of the Bloch state which involves an additional sum over 
Tuesday, March 6, 2018 9:24AM  10:00AM 
E02.00006: Joint DensityFunctional Theory Invited Speaker: Tomas Arias Quantum processes in liquid environments impact broad areas from biophysics to geophysics to electrochemical physics. While densityfunctional theory (DFT) has enabled efficient ab initio calculations profoundly impacting the study of condensedmatter phenomena, realistic description of such phenomena in liquid environments remains a challenge. 
Tuesday, March 6, 2018 10:00AM  10:12AM 
E02.00007: Scalability of DFT protocols for calculating quantum work in manybody systems Marcela Trujillo, Krissia Zawadzki, Roberto Serra, Irene D'Amico We report the application of DFTinspired protocols to obtain thermodynamical quantities in manybody systems out of equilibrium. We discuss the scalability of the protocol recently proposed in Scientific Reports 7: 4655 (2017). Our study is focused on the extracted quantum work W in finite Hubbard lattices with L = 2, 4, 6, 8 sites driven by three different dynamics. We compare the exact W obtained by diagonalizing the full many body Hamiltonian with the estimate W_{KS} calculated using the KohnSham auxiliary system. In the proposed DFT protocol, we use two approximations: (i) v_{KS}^{BALDA}, in which we consider the KohnSham potentials as in the Bethe Ansatz Local Density Approximation for the homogeneous Hubbard and (ii) v_{KS}^{exact}, where we use an inversion scheme to obtain the exact exchangecorrelation potential. Our results show that, in both approximations, the proposed protocol is able to accurately reproduce the quantum work in the low and intermediate coupling regimes. Additionally, while v_{KS}^{exact} performs better in all dynamical regimes (from sudden quench to adiabatic), BALDA captures better the qualitative profile of the quantum work of the interacting system. 
Tuesday, March 6, 2018 10:12AM  10:24AM 
E02.00008: An a priori Prediction of the Accuracy of Approximate Density Functional Theories Michelle Kelley, Tomas Arias The density functional theory (DFT) community continues to face a longstanding question: Why is DFT as accurate as it is? We present results from a new statistical approach to this question. By investigating the spatial correlations among ~10^{7} HartreeFock exchange holes as a proxy to the full exchangecorrelation hole, we predict the totalenergy accuracy of approximate DFTs to be on the order of several percent, consistent with a posteriori observations. The presented work opens a new pathway to evaluate the accuracy of current functionals as well as aid in the development of new functionals. 
Tuesday, March 6, 2018 10:24AM  10:36AM 
E02.00009: Modeling Phase Transition in Battery Electrodes Using the Coupled CahnHilliard – Phase Field Crystal Methods Ananya Balakrishna, W. Craig Carter Phase transitions in electrode materials are typically accompanied by lattice distortions and defect formations. These microscopic configurations affect an electrochemical cycle and influence the physical properties of electrode materials. Here, we develop a 2D theoretical framework that couples a CahnHilliard (CH) model describing Liconcentration evolution, with a phasefield crystal (PFC) model describing the underlying lattice symmetry of the electrode material. We apply this CHPFC model to describe three representative examples of microstructures in a LiFePO_{4} electrode. First, we model lattice arrangements in a uniformly lithiated (LFP) or delithiated (FP) electrode. Next, we model a partially lithiated electrode and describe the lattice distortions across a diffuse phase boundary. Finally, we model a CahnHilliard type of diffusion for the Liconcentration field and compute the accompanying structural evolution of atomic arrangements. In this numerical study, we report the formation of grains in a single FP/LFP phase, and identify the position/orientation of grain boundaries. Furthermore, the simulations track the migration of grain boundaries and demonstrate the motion of lattice defects during an electrochemical cycle. 
Tuesday, March 6, 2018 10:36AM  10:48AM 
E02.00010: Improved Understanding of the Adsorption of Aromatic Molecules from Recent metaGGA’s SANTOSH ADHIKARI, Bimal Neupane, Adrienn Ruzsinszky The strong rules and regulations against environmental pollution demand removal of sulphur compounds from the crude petroleum. Since thiophene is the smallest aromatic sulphurcontaining compound, it is a natural choice as a test case for simulations. Previous density functional theory studies have been proven a useful tool to describe the first step toward CS bond breaking in the hydrodesulphurization (HDS) process at metal surfaces or at different edges of MoS_{2 }[1]. Earlier computations were done with the PW91 GGA. We are developing a better understanding of this process using two recent and improved metaGGA’s, SCAN and SCAN+rVV10. At first we are investigating the adsorption of thiophene on transition metals, namely silver and gold, starting from the (100) surface. Our target is to find the stable site of adsorption. In parallel, we are also gaining an insight into the performance of various approximations regarding the interplay between vdW interaction and selfinteraction error. 
Tuesday, March 6, 2018 10:48AM  11:00AM 
E02.00011: Oneelectron energy spectra of isolated atoms via coupledcluster singles and doubles Hirofumi Nishi, Taichi Kosugi, Yoritaka Furukawa, Yuichiro Matsushita The coupledcluster theory is a wavefunction theory known as a gold standard in the field of quantum chemistry since electronic correlation effects are included with high accuracy. However, there are few reports of the oneelectron energy spectra in the coupledcluster theory. In this study, we have calculated the singleparticle Green’s function within the CCSD [1] for isolated atoms from He to Ne. We have compared the results with those from the fullCI (configuration interaction). Then, we found that the CCSD successfully reproduces quasiparticle and satellite peaks stemming from manybody nature. Moreover, we clarified the physical origin of the satellites peaks. 
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