Yi Gao

University of California, Los Angeles

Projects

Stochastic methods for electronic structure and correlation in large molecular systems

Lead Institution

University of California, Los Angeles

Principal Investigator

Daniel Neuhauser

Project type

Large-Scale EMSL Research

Post Hartree-Fock (HF), fifth rung density functional theory (DFT), and many-body perturbation theory (MBPT) calculations are of importance for the estimation of observables dependent on correlation…

Modeling valence and core-level spectra of molecules and materials via linear-response and real-time TDDFT

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Niranjan Govind

This is a three-pronged proposal aimed to address valence and core-level excited state properties in molecules and materials using linear-response and real-time TDDFT. This effort will be a…

First-principles modeling of charge transfer in fullerene organic photovoltaics

Lead Institution

University of California, Los Angeles

Principal Investigator

Daniel Neuhauser

Project type

Exploratory Research

Organic photovoltaics have emerged as an inexpensive alternative to more traditional solar energy. Organic solar cells have long utilized fullerene derivatives as electron acceptors in devices,…