International Workshop on Recent Developments in Electronic Structure (ES21)

Monday July 12th – Thursday July 15th, 2021 11:00 a.m. – 6:00 p.m. Eastern Daylight Time(EDT)
Center for Computational Quantum Physics




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.


  • Local Organizersplus--large
  • International Steering Committeeplus--large

    • 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)

  • Special Guest Speakersplus--large
    David Spergel Simons Foundation
    Richard MartinUniversity of Illinois and Stanford
  • Confirmed Invited Speakersplus--large
    Yang-Hao ChanIAMS, Academia Sinica, Taiwan
    Martin ClaassenUniversity of Pennsylvania
    Valentino Cooper Oak Ridge National Laboratory
    Benjamin FregosoKent State University
    Liang FuMassachusetts Institute of Technology
    Antoine GeorgesFlatiron Institute, College de France
    Stephanie HansenSandia National Laboratory
    Heather KulikMassachusetts Institute of Technology
    Zhenglu LiUniversity of California, Berkeley and Lawrence Berkeley National Laboratory
    Lukas MuechlerFlatiron Institute, Pennsylvania State University
    Shyue Ping OngUniversity of California, San Diego
    Raquel QueirozWeizmann Institute of Science
    Brenda RubensteinBrown University
    Sandeep SharmaUniversity of Colorado, Boulder
    James SheeUniversity of California, Berkeley
    Eric L. ShirleyNational Institute of Standards and Technology (NIST)
    Jagoda SławińskaUniversity of Groningen
    Liang TanMolecular Foundry, Lawrence Berkeley National Laboratory
    Stepan TsirkinUniversity of Zurich
    Alexander WietekFlatiron Institute
  • Agendaplus--large

    Monday, July 12

    All times are in Eastern Daylight Time(EDT)

    11:00am -11:05amShiwei Zhang, Tim Berkelbach, Cyrus Dreyer Welcome
    11:05am - 11:41am (30+6)James SheeA new hope for the quantum-chemical modeling of transition metal compoundsAbstract
    11:41am - 12:17pm (30+6)Sandeep SharmaMean field and correlated calculations in molecules and solidsAbstract
    12:17pm - 12:53pm (30+6)Lukas MuechlerQuantum embedding methods for correlated excited states of point defects: Case studies and challengesAbstract
    12:53pm - 2:00pmLunch
    2:00pm - 2:36pm (30+6)Eric ShirleyCore holes, core hole memory and space quantization as electronic structure probesAbstract
    2:36pm - 3:12pm (30+6)Zhenglu LiLinear-response GW perturbation theory (GWPT) method for correlation-enhanced electron-phonon interactions: semiconductors, metals and oxide superconductorsAbstract
    3:12pm - 3:48pm (30+6)Liang TanLight-induced phase transitions and their effect on photocurrentAbstract
    3:48pm - 4:00pmBreak
    4:00pm - 6:00pmPoster Session #1

    Tuesday, July 13

    11:00am - 11:36am (30+6)Benjamin FregosoHigher order bulk photovoltaic effectsAbstract
    11:36am - 12:12pm (30+6)Yang-Hao ChanExcitonic effects in optical-field-driven quasi 2D materials from time-dependent GW approachAbstract
    12:12pm - 12:48pm (30+6)Stepan TsirkinTowards ab initio theory for nonlinear transport phenomena with Berry-Boltzmann equations and Wannier functionsAbstract
    12:48pm -1:40pm Lunch
    1:40pm - 2:00pm (20)Richard MartinThe US Africa Initiative on Electronic Structure and other activities in AfricaAbstract
    2:00pm - 3:00pmDavid SpergelThe role of Simons Foundation in supporting Transformative Science
    3:00pm - 3:20pmBreak
    3:20pm - 5:20pmDiscussion Sessions

    Wednesday, July 14

    11:00am - 11:36am (30+6)Raquel QueirozOrigin of topology in the band structure of bismuth
    11:36am - 12:12pm (30+6)Liang FuElectronic structure and correlated topological states in semiconductor moire systems
    12:12pm - 12:48pm (30+6)Martin ClaassenUnconventional phases and topology in Moire heterostructures
    12:48pm - 2:00pmLunch
    2:00pm - 2:36pm (30+6)Shyue Ping OngAddressing Errors in Ab Initio Molecular Dynamics Predictions through Machine LearningAbstract
    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 materialsAbstract
    3:12pm - 3:48pm (30+6)Jagoda SlawinskaModeling of advanced relativistic materials in the PAOFLOW codeAbstract
    3:48pm - 4:00pmBreak
    4:00pm - 6:00pmPoster Session #2

    Thursday, July 15

    11:00am - 11:36am (30+6)Antoine GeorgesStrong Correlations in Multi-Orbital Materials: Beyond MottnessAbstract
    11:36am - 12:12pm (30+6)Brenda RubensteinFinite Temperature Auxiliary Field Quantum Monte Carlo in the Canonical EnsembleAbstract
    12:12pm -12:22pmBreak
    12:22pm - 12:58pm (30+6)Alex WietekMott insulating states with competing orders in the triangular latticeAbstract
    12:58pm - 1:34pm (30+6)Stephanie HansenBenchmarking consistent observable and material properties from an average-atom model to predictions from time-dependent density functional theoryAbstract
    1:34pm - 2:10pm (30+6)Valentino CooperComputational design strategy for disordered complex oxidesAbstract
    2:10pm - 2:30pmClosing
  • Poster Session #1: Monday, July 12, 4-6pm plus--large
    Lynet AllanAb initio study of doping in Titanium based oxides
    Antonios AlvertisNon-perturbative exciton-phonon interactions in molecular crystals: Impact of exciton delocalization and the effect of molecular sizePoster
    Isuru AriyarathnaElectronic Structure Analysis of Ground and Excited States of HfOPoster
    Oliver BackhouseAuxiliary second-order Green's function perturbation theoryPoster
    Yueqing ChangLayer-dependent spin-momentum locking in monolayer 1T’-WTe2Poster
    Rene CostaZwitterionic or non-ionic conformer structures of betanidin influences to thermodynamic, charge transfer and reactivity indices property towards DSSCs applications.Poster
    Duy-Khoi DangDevelopments in incremental CASSCF
    Brandon EskridgeTreatment of Spin-Orbit Coupling in Atoms, Molecules, and Solids using Auxiliary-Field Quantum Monte CarloPoster
    Nicolás ForeroStudy of electronic properties in ferroelectric materials with first-principle methodsPoster
    Misha GalperinAuxiliary Master Equation for Nonequilibrium Dual Fermion and Dual Boson ApproachesPoster
    Alexandru GeorgescuMachine Learning tools to build databases, identify new features and new materials - application to metal-insulator transition compoundsPoster
    Olivier GingrasSuperconducting Symmetries of Strontium RuthenatePoster
    Gamachis Sakata GurmesaFast 3D-lithium-ion diffusion and high electronic conductivity of Li2MnSiO4 surfaces for rechargeable lithium-ion batteriesPoster
    Asnake HailePyridinic Type N-doped Graphene on Cobalt Substrate as Efficient Electrocatalyst for Oxygen Reduction Reaction in Acidic Solution in Fuel Cell
    Natalie HolzwarthProgress on developing pseudopotential datasets for meta-gga exchange correlation functionals. Poster
    Zhurun JiTBD
    Kisung KangPhonon, Electron, and Magnon Properties of Antiferromagnetic L10-type MnPtPoster
    Anri KaranovichElectronic Structure of Mononuclear Cu-based Molecule from Density-Functional Theory with Self-Interaction CorrectionPoster
    Michelle KelleySurface-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 KimExtracting spin-orbit coupling from a Wannier HamiltonianPoster
    Destiny KonaduMechanism of Guaiacol Hydrodeoxygenation on Cu(111) : Insight from Density Functional TheoryPoster
    Edgar LandinezGaussian processes for finite size effect extrapolationsPoster
    Chenxing LuoAb initio investigation of H-bond disordering in δ-AlOOHPoster
    Kevin LyPhonons of solid atomic Hydrogen with quantum Monte CarloPoster
    Md Mehdi MasudContinuum lowering in compressed silicon
    J. Kevin NangoiAb initio theory of coherent electron-photon-phonon scattering during photoemission: transverse momentum distribution of electrons from PbTe(111) photocathodes as a case studyPoster
    Das Pemmaraju Nonlinear optical response in solids from generalized Kohn-Sham real-time TDDFTPoster
    Yuan PingAb-initio Ultrafast Spin Dynamics in SolidsPoster
    Alan RaskRevealing the Full Spectrum of Electron Correlation in Fe(II)-PorphyrinPoster
    Shang RenQuadrupole moments, edge polarizations, and corner charges in the Wannier representationPoster
    Sebastian Reyes-LilloSpectroscopic and first principles characterization of electronic, optical and defect properties of p-type CuBi2O4Poster
    Stefan RiemelmoserRPA-OEP for solidsPoster
    Daniel SeleznevTowards a theory of surface orbital magnetizationPoster
    Duo SongApproach for Enabling High Level Quantum Chemistry in a Periodic Pseudopotential Plane-Wave Basis Set Calculation via Correlation Optimized Virtual OrbitalsPoster
    Yang SunIron-rich Fe-O compounds at Earth's core pressuresPoster
    Nicodemos VarnavaAxion insulator in a Zintl Compound
    Vyshnavi VennelakantiTBD
    Tianqi WanSpin state and structural stability of ferropericlase up to 3 MbarPoster
    Han WangSimulating X-ray transient absorption spectroscopy of ultrafast dynamicsPoster
    Robert WexlerExchange-correlation functional challenges in modeling chalcogenidesPoster
    Weronika WolszczakThallium impurity charge states in sodium iodide
  • Poster Session #2: Wednesday, July 14, 4-6pmplus--large
    Tyler AndersonNonlocal pseudopotentials and time-step errors in diffusion Monte Carlo
    Xavier AndradeINQ: a state-of-the-art GPU implementation of DFT and TDDFT
    Timothy AshaniThermoelectric Properties, Effective Mass and Fitness function in CuSbS2: Density Functional Theory Approach.
    Diola BagayokoObtaining accurate descriptions of semiconductors with ab-initio density functional theory (DFT) CalculationsPoster
    Bradford BarkerThe Spin-Flip Bethe Salpeter Equation approach to open-shell electronic structure calculationsPoster
    Chanchal Kumar Barman Broken symmetry driven topological semi-metal to gapped phase transitions in ternary SrAgAsPoster
    John BoniniVibro-Polaritons from First PrinciplesPoster
    Brian BusemeyerAccurate excitations in correlated spin-defects with embedded AFQMC
    Yogesh Chauhan2d heterostructures
    Siyuan ChenElectronic density & interatomic forces in solids by plane-wave auxiliary field quantum Monte CarloPoster
    Rafael Del GrandeConsequences of H Doping in the Electronic and Optical properties of Carbon nanotubesPoster
    Teshome Gerbab EdossaStudy of Electronic and Structural properties of Cadmium Sulfide (CdS) in Zinc-Blend and Wurtizite phase using DFT and DFT+U.Poster
    Jean Baptiste Fankam FankamTheoretical investigation of molecular structure, optoelectronic, thermodynamic linear and nonlinear optical properties of 4,5 dibromo-2,7 dinitro-fluoresceinPoster
    Arno FörsterQuasiparticle Self-Consistent GW with Vertex Corrections in the Self-EnergyPoster
    Alexandru GeorgescuQuantifying the role of the Lattice in Electronic Phase Transitions: Equation of State-Based Formalism and Application to Metal-Insulator Transitions in Ca2RuO3 and RNiO3Poster
    Dipti JasrasariaInterplay between surface and interior modes in exciton-phonon coupling at the nanoscalePoster
    Rudranarayan KhatuaCharge Transport and Optoeloectronic Properties of π-conjugated n-type organic materials
    Abhishek KhedkarActive Space Selection for Multireference Methods
    Minsung KimOrbital-selective Mott phase with non-Fermi liquid behavior in FePS3 under pressurePoster
    Kamila KoturFirst-principles study of magnetic bilayer of NiPS₃/FePS₃Poster
    Adem KülahliogluThe algebraic diagrammatic construction quantum Monte Carlo method: towards a massively parallel excited state method
    Gionni MarchettiAssessment of the Approximate Potentials from the RPA Effective Interaction in Condensed Matter SystemsPoster
    Verena NeufeldAb initio structure of metals from coupled-cluster theory with optimized Gaussian basis setsPoster
    Christian NjeumenComputational studies of reactivity descriptors, electronic and nonlinear optical properties of multifunctionalized fullerene ylide with acetylsalicylic acid
    Falonne Bertholde Sharone NKOUTheoretical Insights Into Magnetization In Graphene Containing Single And Interacting Nanoporous DefectsPoster
    Akinola OlayinkaTemperature-dependent Thermoelectric Prediction using Machine Learning
    Chin Shen OngIn-Situ Pseudopotentials for Electronic Structure TheoryPoster
    Ezekiel OyeniyiEfficient calculation of excitation energies and absorption spectra of nanoclustersPoster
    Jayachandran PeethambaranPolycrystals as better magnetoelectricsPoster
    Babu Baijnath PrasadTunable spin Hall and spin Nernst effects in Dirac nodal line semimetals XCuYAs (X=Zr, Hf; Y=Si, Ge)Poster
    Benjamin RudshteynBenchmark Quantum Chemical Calculations for Transition Metal Complexes via Auxiliary Field Quantum Monte CarloPoster
    Mihir Ranjan SahooMagnetic phase transition of Mn dimer on graphene doped h-BN through external electric fieldPoster
    Gautam SharmaThe effect of electron phonon interactions on transport properties of ZrS2 monolayerPoster
    Manas SharmaModeling nonlinear optical response of functionalized surfacesPoster
    Puja SinghviElectronic and Optoelectronic Properties of Surface-Mounted Metal-Organic FrameworksPoster
    Dmitry SkachkovFirst-Principles Method for Schottky BarrierPoster
    Xiao WangAb initio optical absorption spectra for solids with periodic coupled-cluster theory
    Daniel WinesA first-principles Quantum Monte Carlo study of two-dimensional (2D) GaSe and GaSSe alloysPoster
    Tomasz WoźniakExciton g-factors of van der Waals structures from first principlesPoster
    Yi YaoProgress and Outlook Regarding Eigenvalue and Density Matrix Solutions Across Platforms via the ELSI InterfacePoster
    Nusaiba ZamanStudy of Small Bimetallic Clusters Agn-1M (M = Au, Co, Cu, Ni, Pd, Pt; n = 3, 9, 15) using Density Functional Theory
    Ruiyi ZhouDynamical transition orbitals: A particle–hole description in real-time TDDFT dynamicsPoster
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