ACS Division of Physical Chemistry

254th National ACS Meeting

August 20-24, 2017, Washington DC


James J. Shepherd, MIT

Sahar Sharifzadeh, BU

Filipp Furche, UC Irvine

Electronic structure methods are providing insight into complex chemical systems with a scope and realism unimaginable just a few years ago. For example, transition states involving large and complex substrates with a multitude of interactions can now be modeled without truncation; interaction of light with materials, reactions at interfaces, and heterogeneous catalysis can be studied using predictive many-body methods; and weak interactions of nanosystems and soft matter can increasingly be investigated with correlated wavefunction methods. This symposium will highlight the latest developments in electronic structure theory and examine their impact on modeling of complex chemical systems. Topics will include emerging directions, correlated electronic structure methods, noncovalent interactions, nanosystems, and solvation, ultra-efficient electronic structure methods and molecular dynamics, many-body perturbation theory, random phase approximation methods, and electronic structure of extended systems. We aim to bring together scientists with diverse backgrounds and foster discussion and exchange of ideas beyond the traditional boundaries of the physics, chemistry, materials and computational science communities.

Contributed papers by students and post-doctoral scholars are welcome. On-line abstract submission deadline is 06 April, 2017. Click here to submit your abstract.


Location: Walter E. Washington Convention Center
Room: Room 151A

Session: Many-body Perturbation Theory, Random Phase Approximation & Beyond
Presider: Brenda Rubenstein
Time: 8:00 AM - 12:00 PM
Date: Sun, Aug 20
8:05 AM-8:30 AM Steven Louie Excited-state phenomena in condensed matter: GW, GW-BSE, and beyond
8:30 AM-8:55 AM Johannes Lischner Electronic excitations at solid-liquid interfaces
8:55 AM-9:10 AM Arindam Chakraborty Real-space representation of electron-hole interaction kernel in excitonic systems
9:10 AM-9:20 AM Intermission
9:20 AM-9:45 AM Noa Marom Effect of crystal packing on the electronic properties of molecular crystals
9:45 AM-10:00 AM Xiaopeng Wang Effect of crystal packing on the excitonic properties of rubrene polymorphs
10:00 AM-10:15 AM Kirk Lewis The optical properties of stilbene from first-principles
10:15 AM-10:40 AM Adrienn Ruzsinszky Beyond RPA: Kernels and renormalization
10:40 AM-10:55 AM Jefferson Bates Convergence behavior of RPA renormalized many-body perturbation theory and applications to periodic systems
10:55 AM-11:05 AM Intermission
11:05 AM-11:30 AM Dominika Zgid Self-consistent temperature dependent Green's function methods applied to solids and molecules
11:30 AM-11:45 AM Alexei Kananenka Combining density functional theory and Green's function theory: Range-separated, non-local, dynamic hybrid functional
11:45 AM-12:00 PM Lan Tran Towards rigorous ab initio quantum embedding for realistic systems in the framework of Green's function theory
Session: Extended Systems
Presider: Johannes Lischner
Time: 1:00 PM - 5:00 PM
Date: Sun, Aug 20
1:00 PM-1:25 PM Jeffrey B Neaton Single- and multi-exciton phenomena in organic systems from first principles
1:25 PM-1:40 PM Sivan Refaely-Abramson Singlet-fission from first-principles: Role of crystal symmetry and structure
1:40 PM-1:55 PM Niranjan Ilawe Unraveling excitation energy transfer mechanisms in plasmonic nanoantennas
1:55 PM-2:20 PM Eran Rabani Stochastic electronic strcture methods: Improving scaling by introducing a controlled statistical error
2:20 PM-2:35 PM Joanna Jankowska Probing the mechanism of tip-molecule charge transfer in the STM setup: A non-adiabatic molecular dynamics study
2:35 PM-2:45 PM Intermission
2:45 PM-3:10 PM Brenda Rubenstein High-accuracy trial wave functions on the cheap: Stochastic variational algorithms for quantum chemistry
3:10 PM-3:25 PM Joshua Kretchmer Fully quantum simulation of surface enhanced Raman scattering from real-time ab-initio methods
3:25 PM-3:40 PM Sarah Allec GPU-enabled real-time electron dynamics of nitrogen-doped graphene nanoflakes
3:40 PM-3:50 PM Intermission
3:50 PM-4:15 PM Andreas Grüneis Finite size corrections in coupled cluster theory calculations of solids and surfaces
4:15 PM-4:30 PM Chen Huang Random phase approximation calculations based on patching exchange-correlation potential
4:30 PM-4:45 PM Vladimir Rybkin Condensed-phase spin-unrestricted MP2 forces: A complex case of hydrated electron
4:45 PM-5:00 PM Alexander Rusakov Finite-temperature second-order Green's function approach to electronic correlations in solids
Session: Noncolvalent Interactions, Nanosystems & Solvation
Presider: Garnet Chan
Time: 8:00 AM - 12:00 PM
Date: Mon, Aug 21
8:00 AM-8:25 AM John Herbert First-principles exciton models, with application to singlet fission
8:25 AM-8:40 AM Mohammad R. Momeni Unravelling singlet fission mechanism in quinoidal systems
8:40 AM-8:55 AM Zhou Lin Photochemical dynamics for intramolecular singlet fission in covalently-bound pentacene dimers
8:55 AM-9:10 AM Rachel Krueger Equilibrium geometries and binding energy scaling relationships for aromatic excimers and exciplexes: A TDDFT and NEVPT2 study
9:10 PM-9:20 PM Intermission
9:20 AM-9:45 AM Peihong Zhang Fully converged GW quasiparticle calculations for large systems
9:45 AM-10:10 AM David Strubbe Excited-state forces in TDDFT and the Bethe-Salpeter equation
10:10 AM-10:25 AM Meng Zhou Evolution from the plasmon to exciton state in atomically precise gold nanoparticles
10:25 AM-10:40 AM Susan Atlas Dressed atom design of charge-transfer force fields
10:40 AM-10:50 AM Intermission
10:50 AM-11:15 AM Steven Wheeler Computational design of asymmetric organocatalysts
11:15 AM-11:30 AM Christoph Bannwarth Simplified methods for the computation of electronic absorption and circular dichroism spectra
11:30 AM-11:45 AM Alexander Kohn Quantum yields made easy: Towards an evaluation of non-radiative rates
11:45 AM-12:00 PM Lisa Fredin Unique electronic structure of iron carbene photosensitizers
Session: Emerging Directions in Electronic Structure
Presider: Francesco Evangelista
Time: 1:00 PM - 5:00 PM
Date: Mon, Aug 21
1:00 PM-1:25 PM E.K.U. Gross Potential energy surfaces and Berry phases beyond the Born-Oppenheimer approximation
1:25 PM-1:40 PM Vojtech Vlcek Quasiparticle spectra from stochastic many-body methods
1:40 PM-1:55 PM Stefan Vuckovic Exchange-correlation functionals for chemical applications from the strong-coupling limit of DFT
1:55 PM-2:10 PM Petr Slavicek Beyond Koopmans: Modelling ionization energies in solution
2:10 PM-2:20 PM Intermission
2:20 PM-2:45 PM Eric Neuscamman Progress in excited state variational principles for molecules and solids
2:45 PM-3:10 PM Takashi Tsuchimochi Correlated electronic structure methods based on spin-projection for open-shell systems
3:10 PM-3:25 PM Matthias Degroote Symmetry breaking and restoration by similarity transformation
3:15 PM-3:25 PM Intermission
3:35 PM-4:00 PM Garnet Chan Quantum embedding for complex systems
4:00 PM-4:15 PM Dhabih Chulhai Projection-based quantum embedding for molecular and periodic systems
4:15 PM-4:30 PM Yuki Sakai Simulation of atomic force microscopy with density embedding theory and its implementation to realspace DFT code PARSEC
4:30 PM-4:45 PM Kurt Brorsen Colle-Salvetti based functional for the inclusion of electron-proton correlation in multicomponent density functional theory
4:45 PM-5:00 PM Nadav Geva Machine learning acceleration of non-local density functionl theory
Session: Correlated Electronic Structure Methods for Complex Systems
Presider: Eric Neuscamman
Time: 8:00 AM - 11:35 PM
Date: Tue, Aug 22
8:00 AM-8:25 AM Piotr Piecuch Single-reference coupled-cluster and equation-of-motion coupled-cluster methods for multi-reference problems: CC(P;Q) formalism
8:25 AM-8:50 AM Francesco Evangelista Electron correlation methods for near-degenerate states based on the driven similarity renormalization group
8:50 AM-9:05 AM John Gomez Attenuated coupled cluster: A novel single-reference approach for strongly correlated systems
9:05 AM-9:20 AM Chong Peng Extending the reach of the CCSD(T) method by massive parallelism and reduced scaling
9:20 PM-9:30 PM Intermission
9:30 AM-9:45 AM Paul Zimmerman Correlation energies through incremental full configuration interaction
9:45 AM-10:00 AM Aaron West Truncating the configuration interaction (CI) expansion through modified orthogonalization of molecular orbitals
10:00 AM-10:15 AM Sandra Varinia Bernales Candia Multiconfiguration quantum embedding methods
10:15 AM-10:30 AM Frederic Gendron Multi-reference calculations of NMR shifts in open-shell actinide complexes
10:30 PM-10:40 PM Intermission
10:40 AM-11:05 AM So Hirata One-particle many-body Green's function theory: Algebraic recursions, linked-diagram and irreducible-diagram theorems, and general-order algorithms
11:05 AM-11:20 AM William Witt Orbital-free density functional theory with atom-centered density matrices
11:20 AM-11:35 AM Nicholas Blunt Charge transfer excited states: A balanced and efficient wave function ansatz in variational Monte Carlo
Session: Ultra-efficient Electronic Structure Methods & Molecular Dynamics
Presider: Sivan Refaely-Abramson
Time: 1:00 PM - 4:50 PM
Date: Tue, Aug 22
1:00 PM-1:25 PM Sergei Tretiak Coherent exciton-vibrational dynamics and energy transfer in conjugated organics
1:25 PM-1:40 PM Anthony Dutoi Exciton coupled-cluster theory for large-scale electronic structure calculations: Test application on Ben clusters
1:40 PM-2:05 PM Christine Isborn Modeling excited states in the condensed phase
2:05 PM-2:20 PM Daniel Lambrecht First-principles derived descriptors for linear response properties
2:20 PM-2:30 PM Intermission
2:30 PM-2:55 PM Aiichiro Nakano Computational synthesis and characterization by large quantum and reactive molecular dynamics simulations
2:55 PM-3:10 PM Roland Lindh Non-adabatic dynamics of the 1,2-dioxetane chemiluminescence
3:10 PM-3:25 PM Gregory Medders Accelerating the simulation of nonadiabatic dynamics through an efficient augmented surface hopping algorithm in Q-Chem
3:25 PM-3:35 PM Intermission
3:35 PM-4:00 PM Eric Polizzi Scalable algorithms for real-space and real-time first-principle calculations
4:00 PM-4:15 PM Wei Hu Interpolative separable density fitting decomposition for accelerating large-scale hybrid functional calculations
4:15 PM-4:30 PM Xing Zhang Density-to-potential inversions in density functional theory with atom-centered bases and multiwavelet bases
4:30 PM-4:45 PM G Martyna Projector augmented wave based Kohn-Sham density functional theory simulations with reduced order scaling