Workshop
Monday July 12th – Thursday July 15th, 2021 11:00 a.m. – 6:00 p.m. Eastern Daylight Time(EDT)
Center for Computational Quantum Physics
Virtual
For over 30 years, the Annual Workshop on Recent Developments in Electronic Structure Methods has brought together participants in electronic structure theory from universities, colleges, institutes and laboratories around the world.
To continue the tradition of this workshop series, the Center for Computational Quantum Physics (CCQ) at the Flatiron Institute is pleased to virtually host ES21. In addition to invited talks, the workshop will include poster presentations and small group discussion sessions. We hope this will provide an occasion for the community to gather after a very challenging year, hear about the latest developments, and discuss the future of electronic structure methods.
**Registration is now closed**The workshop is free but registration is required. On the registration form, you will be asked to indicate if you would like to present a poster (submission deadline for poster title is June 21st) and to indicate your preferred topics for the small group discussions.
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• Susan Atlas (U. New Mexico)
• Jerry Bernholc (NC State)
• Marco Buongiorno Nardelli (Univ. North Texas)
• Roberto Car (Princeton)
• David Ceperley (UIUC)
• James Chelikowsky (UT Austin)
• Mei-Yin Chou (Academia Sinica, Taiwan)
• Natalie Holzwarth (Wake Forest)
• Steven G. Louie (UC Berkeley)
• Richard M. Martin (UIUC, Stanford)
• Normand A. Modine (Sandia)
• Andrew Rappe (UPenn)
• John J. Rehr (Washington)
• David Strubbe (UC Merced)
• Cyrus Umrigar (Cornell)
• David Vanderbilt (Rutgers)
• Lucas K. Wagner (UIUC)
• Shiwei Zhang (Flatiron) -
David Spergel Simons Foundation Richard Martin University of Illinois and Stanford -
Yang-Hao Chan IAMS, Academia Sinica, Taiwan Martin Claassen University of Pennsylvania Valentino Cooper Oak Ridge National Laboratory Benjamin Fregoso Kent State University Liang Fu Massachusetts Institute of Technology Antoine Georges Flatiron Institute, College de France Stephanie Hansen Sandia National Laboratory Heather Kulik Massachusetts Institute of Technology Zhenglu Li University of California, Berkeley and Lawrence Berkeley National Laboratory Lukas Muechler Flatiron Institute, Pennsylvania State University Shyue Ping Ong University of California, San Diego Raquel Queiroz Weizmann Institute of Science Brenda Rubenstein Brown University Sandeep Sharma University of Colorado, Boulder James Shee University of California, Berkeley Eric L. Shirley National Institute of Standards and Technology (NIST) Jagoda Sławińska University of Groningen Liang Tan Molecular Foundry, Lawrence Berkeley National Laboratory Stepan Tsirkin University of Zurich Alexander Wietek Flatiron Institute -
Monday, July 12
All times are in Eastern Daylight Time(EDT)
11:00am -11:05am Shiwei Zhang, Tim Berkelbach, Cyrus Dreyer Welcome 11:05am - 11:41am (30+6) James Shee A new hope for the quantum-chemical modeling of transition metal compounds Abstract 11:41am - 12:17pm (30+6) Sandeep Sharma Mean field and correlated calculations in molecules and solids Abstract 12:17pm - 12:53pm (30+6) Lukas Muechler Quantum embedding methods for correlated excited states of point defects: Case studies and challenges Abstract 12:53pm - 2:00pm Lunch 2:00pm - 2:36pm (30+6) Eric Shirley Core holes, core hole memory and space quantization as electronic structure probes Abstract 2:36pm - 3:12pm (30+6) Zhenglu Li Linear-response GW perturbation theory (GWPT) method for correlation-enhanced electron-phonon interactions: semiconductors, metals and oxide superconductors Abstract 3:12pm - 3:48pm (30+6) Liang Tan Light-induced phase transitions and their effect on photocurrent Abstract 3:48pm - 4:00pm Break 4:00pm - 6:00pm Poster Session #1 Tuesday, July 13
11:00am - 11:36am (30+6) Benjamin Fregoso Higher order bulk photovoltaic effects Abstract 11:36am - 12:12pm (30+6) Yang-Hao Chan Excitonic effects in optical-field-driven quasi 2D materials from time-dependent GW approach Abstract 12:12pm - 12:48pm (30+6) Stepan Tsirkin Towards ab initio theory for nonlinear transport phenomena with Berry-Boltzmann equations and Wannier functions Abstract 12:48pm -1:40pm Lunch 1:40pm - 2:00pm (20) Richard Martin The US Africa Initiative on Electronic Structure and other activities in Africa Abstract 2:00pm - 3:00pm David Spergel The role of Simons Foundation in supporting Transformative Science 3:00pm - 3:20pm Break 3:20pm - 5:20pm Discussion Sessions Wednesday, July 14
11:00am - 11:36am (30+6) Raquel Queiroz Origin of topology in the band structure of bismuth 11:36am - 12:12pm (30+6) Liang Fu Electronic structure and correlated topological states in semiconductor moire systems 12:12pm - 12:48pm (30+6) Martin Claassen Unconventional phases and topology in Moire heterostructures 12:48pm - 2:00pm Lunch 2:00pm - 2:36pm (30+6) Shyue Ping Ong Addressing Errors in Ab Initio Molecular Dynamics Predictions through Machine Learning Abstract 2:36pm - 3:12pm (30+6) Heather Kulik (Not quite) doomed to fail: machine learning to detect and overcome limitations of DFT for strongly correlated materials Abstract 3:12pm - 3:48pm (30+6) Jagoda Slawinska Modeling of advanced relativistic materials in the PAOFLOW code Abstract 3:48pm - 4:00pm Break 4:00pm - 6:00pm Poster Session #2 Thursday, July 15
11:00am - 11:36am (30+6) Antoine Georges Strong Correlations in Multi-Orbital Materials: Beyond Mottness Abstract 11:36am - 12:12pm (30+6) Brenda Rubenstein Finite Temperature Auxiliary Field Quantum Monte Carlo in the Canonical Ensemble Abstract 12:12pm -12:22pm Break 12:22pm - 12:58pm (30+6) Alex Wietek Mott insulating states with competing orders in the triangular lattice Abstract 12:58pm - 1:34pm (30+6) Stephanie Hansen Benchmarking consistent observable and material properties from an average-atom model to predictions from time-dependent density functional theory Abstract 1:34pm - 2:10pm (30+6) Valentino Cooper Computational design strategy for disordered complex oxides Abstract 2:10pm - 2:30pm Closing -
Lynet Allan Ab initio study of doping in Titanium based oxides Antonios Alvertis Non-perturbative exciton-phonon interactions in molecular crystals: Impact of exciton delocalization and the effect of molecular size Poster Isuru Ariyarathna Electronic Structure Analysis of Ground and Excited States of HfO Poster Oliver Backhouse Auxiliary second-order Green's function perturbation theory Poster Yueqing Chang Layer-dependent spin-momentum locking in monolayer 1T’-WTe2 Poster Rene Costa Zwitterionic or non-ionic conformer structures of betanidin influences to thermodynamic, charge transfer and reactivity indices property towards DSSCs applications. Poster Duy-Khoi Dang Developments in incremental CASSCF Brandon Eskridge Treatment of Spin-Orbit Coupling in Atoms, Molecules, and Solids using Auxiliary-Field Quantum Monte Carlo Poster Nicolás Forero Study of electronic properties in ferroelectric materials with first-principle methods Poster Misha Galperin Auxiliary Master Equation for Nonequilibrium Dual Fermion and Dual Boson Approaches Poster Alexandru Georgescu Machine Learning tools to build databases, identify new features and new materials - application to metal-insulator transition compounds Poster Olivier Gingras Superconducting Symmetries of Strontium Ruthenate Poster Gamachis Sakata Gurmesa Fast 3D-lithium-ion diffusion and high electronic conductivity of Li2MnSiO4 surfaces for rechargeable lithium-ion batteries Poster Asnake Haile Pyridinic Type N-doped Graphene on Cobalt Substrate as Efficient Electrocatalyst for Oxygen Reduction Reaction in Acidic Solution in Fuel Cell Natalie Holzwarth Progress on developing pseudopotential datasets for meta-gga exchange correlation functionals. Poster Zhurun Ji TBD Kisung Kang Phonon, Electron, and Magnon Properties of Antiferromagnetic L10-type MnPt Poster Anri Karanovich Electronic Structure of Mononuclear Cu-based Molecule from Density-Functional Theory with Self-Interaction Correction Poster Michelle Kelley Surface-phonon physics from the semi-dynamical matrix: improved convergence for ab initio prediction of Helium atom scattering (HAS) from 3x1-O/NbO(001) Poster Jinwoong Kim Extracting spin-orbit coupling from a Wannier Hamiltonian Poster Destiny Konadu Mechanism of Guaiacol Hydrodeoxygenation on Cu(111) : Insight from Density Functional Theory Poster Edgar Landinez Gaussian processes for finite size effect extrapolations Poster Chenxing Luo Ab initio investigation of H-bond disordering in δ-AlOOH Poster Kevin Ly Phonons of solid atomic Hydrogen with quantum Monte Carlo Poster Md Mehdi Masud Continuum lowering in compressed silicon J. Kevin Nangoi Ab initio theory of coherent electron-photon-phonon scattering during photoemission: transverse momentum distribution of electrons from PbTe(111) photocathodes as a case study Poster Das Pemmaraju Nonlinear optical response in solids from generalized Kohn-Sham real-time TDDFT Poster Yuan Ping Ab-initio Ultrafast Spin Dynamics in Solids Poster Alan Rask Revealing the Full Spectrum of Electron Correlation in Fe(II)-Porphyrin Poster Shang Ren Quadrupole moments, edge polarizations, and corner charges in the Wannier representation Poster Sebastian Reyes-Lillo Spectroscopic and first principles characterization of electronic, optical and defect properties of p-type CuBi2O4 Poster Stefan Riemelmoser RPA-OEP for solids Poster Daniel Seleznev Towards a theory of surface orbital magnetization Poster Duo Song Approach for Enabling High Level Quantum Chemistry in a Periodic Pseudopotential Plane-Wave Basis Set Calculation via Correlation Optimized Virtual Orbitals Poster Yang Sun Iron-rich Fe-O compounds at Earth's core pressures Poster Nicodemos Varnava Axion insulator in a Zintl Compound Vyshnavi Vennelakanti TBD Tianqi Wan Spin state and structural stability of ferropericlase up to 3 Mbar Poster Han Wang Simulating X-ray transient absorption spectroscopy of ultrafast dynamics Poster Robert Wexler Exchange-correlation functional challenges in modeling chalcogenides Poster Weronika Wolszczak Thallium impurity charge states in sodium iodide -
Tyler Anderson Nonlocal pseudopotentials and time-step errors in diffusion Monte Carlo Xavier Andrade INQ: a state-of-the-art GPU implementation of DFT and TDDFT Timothy Ashani Thermoelectric Properties, Effective Mass and Fitness function in CuSbS2: Density Functional Theory Approach. Diola Bagayoko Obtaining accurate descriptions of semiconductors with ab-initio density functional theory (DFT) Calculations Poster Bradford Barker The Spin-Flip Bethe Salpeter Equation approach to open-shell electronic structure calculations Poster Chanchal Kumar Barman Broken symmetry driven topological semi-metal to gapped phase transitions in ternary SrAgAs Poster John Bonini Vibro-Polaritons from First Principles Poster Brian Busemeyer Accurate excitations in correlated spin-defects with embedded AFQMC Yogesh Chauhan 2d heterostructures Siyuan Chen Electronic density & interatomic forces in solids by plane-wave auxiliary field quantum Monte Carlo Poster Rafael Del Grande Consequences of H Doping in the Electronic and Optical properties of Carbon nanotubes Poster Teshome Gerbab Edossa Study of Electronic and Structural properties of Cadmium Sulfide (CdS) in Zinc-Blend and Wurtizite phase using DFT and DFT+U. Poster Jean Baptiste Fankam Fankam Theoretical investigation of molecular structure, optoelectronic, thermodynamic linear and nonlinear optical properties of 4,5 dibromo-2,7 dinitro-fluorescein Poster Arno Förster Quasiparticle Self-Consistent GW with Vertex Corrections in the Self-Energy Poster Alexandru Georgescu Quantifying the role of the Lattice in Electronic Phase Transitions: Equation of State-Based Formalism and Application to Metal-Insulator Transitions in Ca2RuO3 and RNiO3 Poster Dipti Jasrasaria Interplay between surface and interior modes in exciton-phonon coupling at the nanoscale Poster Rudranarayan Khatua Charge Transport and Optoeloectronic Properties of π-conjugated n-type organic materials Abhishek Khedkar Active Space Selection for Multireference Methods Minsung Kim Orbital-selective Mott phase with non-Fermi liquid behavior in FePS3 under pressure Poster Kamila Kotur First-principles study of magnetic bilayer of NiPS₃/FePS₃ Poster Adem Külahlioglu The algebraic diagrammatic construction quantum Monte Carlo method: towards a massively parallel excited state method Gionni Marchetti Assessment of the Approximate Potentials from the RPA Effective Interaction in Condensed Matter Systems Poster Verena Neufeld Ab initio structure of metals from coupled-cluster theory with optimized Gaussian basis sets Poster Christian Njeumen Computational studies of reactivity descriptors, electronic and nonlinear optical properties of multifunctionalized fullerene ylide with acetylsalicylic acid Falonne Bertholde Sharone NKOU Theoretical Insights Into Magnetization In Graphene Containing Single And Interacting Nanoporous Defects Poster Akinola Olayinka Temperature-dependent Thermoelectric Prediction using Machine Learning Chin Shen Ong In-Situ Pseudopotentials for Electronic Structure Theory Poster Ezekiel Oyeniyi Efficient calculation of excitation energies and absorption spectra of nanoclusters Poster Jayachandran Peethambaran Polycrystals as better magnetoelectrics Poster Babu Baijnath Prasad Tunable spin Hall and spin Nernst effects in Dirac nodal line semimetals XCuYAs (X=Zr, Hf; Y=Si, Ge) Poster Benjamin Rudshteyn Benchmark Quantum Chemical Calculations for Transition Metal Complexes via Auxiliary Field Quantum Monte Carlo Poster Mihir Ranjan Sahoo Magnetic phase transition of Mn dimer on graphene doped h-BN through external electric field Poster Gautam Sharma The effect of electron phonon interactions on transport properties of ZrS2 monolayer Poster Manas Sharma Modeling nonlinear optical response of functionalized surfaces Poster Puja Singhvi Electronic and Optoelectronic Properties of Surface-Mounted Metal-Organic Frameworks Poster Dmitry Skachkov First-Principles Method for Schottky Barrier Poster Xiao Wang Ab initio optical absorption spectra for solids with periodic coupled-cluster theory Daniel Wines A first-principles Quantum Monte Carlo study of two-dimensional (2D) GaSe and GaSSe alloys Poster Tomasz Woźniak Exciton g-factors of van der Waals structures from first principles Poster Yi Yao Progress and Outlook Regarding Eigenvalue and Density Matrix Solutions Across Platforms via the ELSI Interface Poster Nusaiba Zaman Study of Small Bimetallic Clusters Agn-1M (M = Au, Co, Cu, Ni, Pd, Pt; n = 3, 9, 15) using Density Functional Theory Ruiyi Zhou Dynamical transition orbitals: A particle–hole description in real-time TDDFT dynamics Poster -
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