Rafik B Hariri Institute for Computing and Computational Science and Engineering

University

Opening hours
Monday
09:00 – 17:00
Tuesday
09:00 – 17:00
Wednesday
09:00 – 17:00
Thursday
09:00 – 17:00
Friday
09:00 – 17:00
Saturday
Closed
Sunday
Closed
665 Commonwealth Ave 11th Floor, Boston, Massachusetts 02215, United States
bu.edu/hic
+16173586691

Events

19 events

Free

Event

Continuum Models for Wet Electrified Interfaces of Materials

Fri, 21 Aug

Talk on continuum polarizable models for electrochemical and electrocatalytic processes, including environment effects in electrocatalysis and applications to water splitting and recombination reactions on two-dimensional materials.

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Free

Event

Adaptive Finite Differencing and Exascale Electronic Structure Calculations

Fri, 21 Aug

Talk on adaptive finite-difference operators for real-space density functional theory calculations, including their implementation in the exascale RMG DFT and hybrid-DFT code and large-scale examples.

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Free

Event

Ensemble DFT for Electronic Excitations

Fri, 21 Aug

Review of ensemble density functional theory and comparisons with time-dependent DFT, thermal DFT, and Delta SCF, including recent exact-condition results and applications to the Hubbard dimer.

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Free

Event

Multiscale Functional Renormalization Group Approach to the 1D Extended Hubbard Model

Fri, 21 Aug

Talk reviewing the multiscale functional renormalization group method for strongly correlated electronic materials with electron-electron and electron-phonon interactions, including applications to the one-dimensional Extended Hubbard model and its bond-order wave phase.

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Free

Event

Algebraic Techniques for Quantum Computing in Quantum Chemistry

Fri, 21 Aug

Talk on partitioning electronic Hamiltonians into fragments that can be diagonalized using small Lie groups or the Clifford group, with applications to quantum chemistry algorithms including the Variational Quantum Eigensolver and Quantum Phase Estimation.

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Free

Event

Engineering Quantum Properties of Molecular Circuits with Chemistry

Fri, 21 Aug

Talk on demonstrating and controlling quantum phenomena in single-molecule junctions, including topological electronic states, high conductance in molecular wires, and synthetic strategies for engineering anti-ohmic conductance enhancement.

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Free

Event

Electronic Structure and Correlations in Twisted Multilayer Graphene and Related Layered Materials

Fri, 21 Aug

Review of theoretical investigations into twisted multilayer graphene and related layered materials, including electronic structure, atomic relaxation, Mott insulator behavior, superconductivity, and correlated electronic states.

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Free

Event

First-Principles Benchmarks for Electronic Response of Warm Dense Matter

Fri, 21 Aug

Talk on computational methods for predicting electronic response properties of warm dense matter, including stopping power, x-ray scattering spectra, and conductivity, with benchmarks using real-time time-dependent density functional theory.

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Free

Event

Electron-Nuclear Correlation via the Exact Factorization Approach

Fri, 21 Aug

Talk on exact factorization methods for quantum subsystems, including electronic structure embedding, mixed quantum-classical dynamics, photon-matter coupling, and electron-nuclear correlations in photo-induced molecular transformations.

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Free

Event

Modelling Metallic Solids with Coupled Cluster Theory Beyond CCSD

Fri, 21 Aug

Talk introducing ring-CCSDT to address infrared divergence in coupled cluster calculations for metallic solids, with applications to the uniform electron gas and bulk lithium, alongside semi-empirical coupled cluster methods.

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Free

Event

Effective Interactions in Many-Body Perturbation Theory

Fri, 21 Aug

Talk examining choices of screened and generalized effective interactions in many-body perturbation theory, including approaches that go beyond the GW approximation for spectroscopic quantities and total energies.

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Free

Event

Ab Initio Approach to Nonlinear Optical Response with Strong Excitonic Effects

Fri, 21 Aug

Talk presenting an ab initio framework for nonlinear optical responses that incorporates excitonic effects, with applications to second harmonic generation in monolayer MoS2 and hBN and spin-polarized photocurrent generation in graphene nanoribbons.

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About

Hours and details

Rafik B. Hariri Institute for Computing and Computational Science and Engineering advances interdisciplinary research in computing, data science, statistics, biology, and ecology. Its environmental forecasting program develops scalable computational tools and methods to predict ecosystem changes driven by natural and human forces.

  • University
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  • College and university
  • Community and government

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