Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session AA07: V: Precision Many Body PhysicsFocus
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Sponsoring Units: DCOMP Chair: Chenan Wei, University of Massachusetts Amherst Room: Virtual Room 7 |
Monday, March 20, 2023 5:00AM - 5:36AM |
AA07.00001: Invited Talk: Baigeng Wang Invited Speaker: Baigeng Wang Chern-Simons fermionization approach to correlated quantum spin systems |
Monday, March 20, 2023 5:36AM - 5:48AM |
AA07.00002: An automatic, high-order, adaptive algorithm for Brillouin zone integration Jason Kaye I will present a high-order, adaptive algorithm for Brillouin zone integration, applicable in the limit of small but non-zero broadening, and when the integrand can be evaluated on-the-fly using Wannier interpolation. The approach is significantly more efficient than other common adaptive integration strategies, as it has a mild polylogarithmic scaling with respect to the "broadening factor", or scattering rate, appearing in many standard Brillouin zone integrals. As a consequence, calculations with meV or sub-meV-scale broadening can be performed to several digits of accuracy with modest computational effort. The algorithm is high-order accurate, robust, black-box, and simple to implement, in particular for calculations on the irreducible Brillouin zone. I will demonstrate the practical performance of the method for a calculation of the density of states of the correlated metal SrVO3 with meV-scale broadening. |
Monday, March 20, 2023 5:48AM - 6:00AM |
AA07.00003: A New Machine Learned Interatomic Potential for Simulating the Effect of Alloying Content on the Alpha-Beta Transition Range of Ti-Al-V Sean J O'Connor, Volker Eyert, Jörg-Rüdiger Hill, David Reith, Erich Wimmer, Patrick R Thomas, Paul Rulis Within the last decade, significant advances have been made in the application of machine learning principles to the generation and improvement of new classes of interatomic atomic potentials for use in classical molecular dynamics simulations. In the current work, the so-called machine learned interatomic potential generation process implemented in the MedeA environment was applied to the creation of a spectral analysis neighbor potential for an exemplar manufacturing titanium chemistry, Ti-Al-V. Requisite training set characteristics, validation against first-principles and experiment, and implementation within high-throughput workflows will be discussed. Leveraging the new interatomic potential for Ti-Al-V, a robust validation effort was successful in showing the ability to predict the relative shift in the crucial thermodynamic alpha to beta phase transition as a function of alloying element concentration. |
Monday, March 20, 2023 6:00AM - 6:12AM |
AA07.00004: Theory of Electric Enthalpy of Formation in Electrified Interfaces Ryong Gyu Lee, Juho Lee, Hyeonwoo Yeo, Yong-Hoon Kim Despite the recent developments in the modern theory of polarization and density polarization functional theory, defining the concept of electric enthalpy for the nanoscale channel sandwiched by biased electrodes remains an open question. While the non-equilibrium Green’s function (NEGF) formalism coupled with density functional theory (DFT) has become a standard approach for finite-bias junction calculations, DFT-NEGF has a fundamental limitation in defining the total energy due to the Landauer or grand-canonical framework it adopts. In this work, we establish a theory of the electric enthalpy in nanoscale junctions based on the multi-space constrained-search DFT (MS-DFT) formalism, in which the microcanonical ensemble is employed and the quantum transport process is mapped to the multi-electrode optical excitation counterpart. A key challenge in defining the electric enthalpy for biased nanojunctions is identifying the electric displacement of the electrodes-only system and the polarization of the channel-only systems that exactly correspond to those from the combined non-equilibrium junction system. We devise a self-consistent method to achieve this identification, and validate the methodology for the gold and graphene electrode-based nanocapacitor models. We verify that the capacitances calculated from the developed theory are comparable to experimental data, and particularly reveal how electrified graphene electrodes exhibit nontrivial responses due to interfacial water. |
Monday, March 20, 2023 6:12AM - 6:24AM |
AA07.00005: Combined Nudged-Elastic-Band and Constrained DFT calculations of ion transport at an electrified interface Fabrice Roncoroni, David Prendergast Electrified interfaces present challenges for the modeling of electronic structure under periodic boundary conditions with standard approaches to defining the electron density via orbital occupation. The assumption of a common, homogeneous Fermi level can lead to charge transfer events that do not respect the necessary time scales of electron transfer, particularly non-metallic interphases. This is problematic when attempting to determine kinetic barriers for charge transport through such interphases in the presence of potential differences. Using constrained density functional theory (CDFT) we can maintain electronic structure in metastable states while exploring atomic and molecular configurations during charge transport. We report the methodological combination of the nudged-elastic-band approach, for determination of kinetic barriers between distinct, stable atomic configurations, with CDFT to explore lithium ion transport through sulfur towards a negatively charged graphene electrode. Our results indicate metastable local minima and well-defined barriers which would limit ion transport and delay the chemical conversion of sulfur to polysulfides via electronic reduction. |
Monday, March 20, 2023 6:24AM - 6:36AM |
AA07.00006: Dimers and solvent layering determine electrochemically relevant species at electrolyte interfaces in Ca/BH4/THF Ana Sanz Matias
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Monday, March 20, 2023 6:36AM - 6:48AM |
AA07.00007: First-principles study of water molecules at the electrified graphene surface Hyeonwoo Yeo, Juho Lee, Ryong Gyu Lee, Seunghyun Yu, Yong-Hoon Kim A detailed understanding of the atomic and electronic structures of electrified electrochemical interfaces has critical implications for the development of advanced energy conversion and storage devices. Here, graphene has been regarded as an ideal component for electrode materials due to its excellent mechanical, electrical, and chemical properties. Recently, for the improved understanding of electrified electrochemical interfaces, first-principles characterizations based on the approach combining density functional theory (DFT) and non-equilibrium Green’s function (NEGF) have been utilized with much successes. However, due to the requirement of semi-infinite electrodes, the DFT-NEGF approach so far could not be applied to graphene-based electrochemical interface models. In this presentation, taking the advantage of the multi-space constrained-search DFT (MS-DFT) formalism[1] that can handle the electrified finite electrodes, we firstly investigate the total enthalpy change of the water molecule on the electrified graphene electrode surface in a fully first-principles manner. Moreover, by carrying out nonequilibrium molecular dynamics simulations with MS-DFT, we show the bias-dependent configurations of water molecules at the electrified graphene-water interfaces. Comparing the interfacial water structures with those on metal electrodes, we extract important insight into the water at electrified electrochemical interfaces. |
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