About

Eran Rabani is the Glenn T. Seaborg Chair in Physical Chemistry at the Department of Chemistry at the University of California, Berkeley. Born in 1967, he completed his B.Sc. at The Hebrew University in 1991 and earned his Ph.D. in Theoretical Chemistry from the same institution in 1996, where he was a Clore Fellow. His postdoctoral work included Rothschild and Fulbright Fellowships at Columbia University from 1996 to 1999. Rabani has received numerous awards, including the Israel Chemical Society Prize for Young Investigators in 2003, the Michael Bruno Memorial Award in 2006, and the Ecole Normale Superieure Invited Professorship in 2008. He has also held prestigious fellowships such as the Marie Curie International Fellowship and was a Visiting Miller Research Professor at UC Berkeley from 2010 to 2011. His research focuses on the development of theoretical and computational tools to investigate fundamental properties of nanostructures. His work covers the structural, electronic, and optical properties of nanocrystals, doping of nanoparticles, exciton and multiexciton dynamics at the nanoscale, and transport in correlated nano-junctions. Rabani has pioneered stochastic electronic structure techniques to describe ground and excited state properties in large-scale nanostructures and has developed real-time approaches to nonequilibrium many-body quantum dynamics. His research aims to describe quantum liquids, glasses, and electron-electron and electron-phonon interactions in nano-junctions, contributing significantly to the understanding of nanoscale phenomena in physical chemistry.

Research topics

• Chemistry
• Materials science
• Optoelectronics
• Molecular physics
• Chemical physics
• Physics
• Condensed matter physics
• Optics
• Atomic physics
• Nanotechnology
• Quantum mechanics

Selected publications

• Bias and Its Control in Stochastic Approaches to Electronic-Structure Theory

  Journal of Chemical Theory and Computation · 2026-03-17

  articleOpen accessCorresponding

  Stochastic formulations of electronic-structure theory often reduce computational cost by replacing exact contractions with statistical estimates obtained from random samples, a procedure that inherently introduces random fluctuations and systematic bias. The fluctuations decay as M–1/2 with the number of samples M, whereas the bias generated in nonlinear or self-consistent settings decays as M–1 and can remain significant for moderate M. To control this bias we employ the jackknife-2 estimator, which reduces its leading term to O(M−2) with only modest extra cost. We examine bias formation and removal in three settings: (i) stochastic treatments of the Markovian master equation using bundled dissipators, (ii) stochastic Kohn–Sham density functional theory for warm dense hydrogen, and (iii) stochastic evaluation of the Hubbard-model partition function. The first two settings have been presented in earlier works; accordingly, we review them only briefly and focus primarily on the issue of bias control. The Hubbard-model application is entirely new. For this case, we present two approaches: a direct estimator, which has large variance but no bias, and a “midway transition probability” (ΣMTP) estimator, which has smaller variance but introduces bias. Applying the jackknife-2 procedure to the ΣMTP estimator controls this bias and yields a substantially lower total error than the direct estimator. Across all cases, jackknife bias removal markedly improves the accuracy and reliability of stochastic electronic-structure calculations without increasing the computational cost.

  PublisherDOI

• Electronic Band Structures of a Germanium Halide Perovskite Semiconductor

  ACS Photonics · 2026-04-02

  article

  CsGeX3, a class of halide perovskites, is an emergent semiconductor with ferroelectricity and potential optoelectronic properties that can be harnessed for device applications. However, measurements of the electronic structure for this class of material are still lacking. In this work, we report, for the first time, the experimental band structures of CsGeI3, a ferroelectric halide perovskite semiconductor, through angle-resolved photoemission spectroscopy (ARPES). The crystals were cleaved along both the (110) and (111) surfaces, facilitating the observation of clear valence band dispersions in several high-symmetry momentum directions. The observed valence band is characterized by a small hole effective mass of ∼0.1m0 at the valence band maximum, without notable spectral signatures associated with the Rashba effect. Our experimental measurements are supported by electronic structure calculations in the DFT + G0W0 framework, enabling assessment of the band orbital characteristics, dispersion, and spin-splitting. This work unveils the intrinsic electronic and transport properties of CsGeX3, thereby advancing the optimization of the optoelectronic properties of this class of materials.

  PublisherDOI

• Carrier Dynamics of Strongly Confined CsPbI ₃ Nanowires

  ACS Nano · 2026-03-19

  article

  We investigate the carrier dynamics of strongly confined cesium lead iodide (CsPbI3) nanowires and compare them with weakly confined quantum dots (QDs) to understand how dimensionality affects recombination processes. Using time-resolved photoluminescence and ultrafast transient absorption spectroscopy, we find that nanowires exhibit a 5× faster recombination rate and more rapid carrier cooling than QDs. These differences are attributed to enhanced carrier interactions with trap states. Although nanowires exhibit slightly enhanced radiative rates as a result of confinement, their photoluminescence quantum yield remains relatively low, 23 ± 8%, due to competition from nonradiative recombination processes that occur at a faster rate. These findings highlight a dimensionality-dependent trade-off between radiative efficiency and nonradiative losses, providing insight into the limitations and opportunities for low-dimensional perovskite nanostructures. Our results establish design principles for tailoring CsPbI3 nanocrystal dimensionality to optimize optical performance in optoelectronic applications such as LEDs and solar cells.

  PublisherDOI

• Photoluminescence Line Shapes of Nanocrystals: Contributions from First- and Second-Order Vibronic Couplings

  Open MIND · 2026-02-27

  preprintSenior author

  We present a microscopic, parameter-free approach for computing the photoluminescence spectra of a single semiconductor nanocrystal. The method derives exciton-phonon coupling directly from the semi-empirical pseudopotential framework and systematically incorporates both diagonal and off-diagonal interactions, expanded to second-order in the phonon modes. The dipole-dipole correlation function was calculated using a Dyson expansion within the Kubo-Toyozawa formalism, enabling a consistent description of the role of pure dephasing and population-transfer on the photoluminescence spectral features. Applied to CdSe/CdS core-shell nanocrystals, the approach quantitatively reproduces experimental photoluminescence spectra over a wide temperature range, revealing that quadratic phonon couplings account for nearly half of the homogeneous linewidth above 100-150 K, while off-diagonal couplings leading to exciton thermalization play only a minor role and only as T approaches 300K.

  DOI

• Photoluminescence line shapes of nanocrystals: Contributions from first- and second-order vibronic couplings

  The Journal of Chemical Physics · 2026-04-24

  articleSenior author

  We present a microscopic, parameter-free approach for computing the photoluminescence spectra of a single semiconductor nanocrystal. The method derives exciton-phonon coupling directly from the semi-empirical pseudopotential framework and systematically incorporates both diagonal and off-diagonal exciton-phonon interactions, expanded to second-order in the phonon coordinates. The dipole-dipole correlation function was calculated using a Dyson expansion within the Kubo-Toyozawa formalism, enabling a consistent description of the role of pure dephasing and population transfer on the photoluminescence spectral features. Applied to CdSe/CdS core-shell nanocrystals, the approach quantitatively reproduces experimental photoluminescence spectra over a wide temperature range, revealing that quadratic phonon couplings account for nearly half of the homogeneous linewidth above ≈100-150 K, while off-diagonal couplings leading to exciton thermalization play only a minor role and only as T → 300 K.

  PublisherDOI

• Photoluminescence Line Shapes of Nanocrystals: Contributions from First- and Second-Order Vibronic Couplings

  ArXiv.org · 2026-02-27

  articleOpen accessSenior author

  We present a microscopic, parameter-free approach for computing the photoluminescence spectra of a single semiconductor nanocrystal. The method derives exciton-phonon coupling directly from the semi-empirical pseudopotential framework and systematically incorporates both diagonal and off-diagonal interactions, expanded to second-order in the phonon modes. The dipole-dipole correlation function was calculated using a Dyson expansion within the Kubo-Toyozawa formalism, enabling a consistent description of the role of pure dephasing and population-transfer on the photoluminescence spectral features. Applied to CdSe/CdS core-shell nanocrystals, the approach quantitatively reproduces experimental photoluminescence spectra over a wide temperature range, revealing that quadratic phonon couplings account for nearly half of the homogeneous linewidth above 100-150 K, while off-diagonal couplings leading to exciton thermalization play only a minor role and only as T approaches 300K.

  PublisherOA PDF

• Supramolecular assembly of molecular wires alternating crown ethers and metal–halide complexes

  Nature Chemistry · 2026-03-30 · 1 citations

  article
  PublisherDOI

• A General Strategy for Enhancing the Brightness of Near-Infrared Fluorophores

  ChemRxiv · 2025-09-24

  preprint

  Near-infrared (NIR) fluorophores are foundational for fluorescence imaging in multicellular organisms. However, their fluorescence brightness, defined as the product of the molar extinction coefficient (ε) and fluorescence quantum yield (ΦF), often pales when compared to that of visible dyes. Although strategies exist to substantially enhance the brightness of visible dyes, when applied to NIR dyes, these approaches lead to only marginal gains. Here, we report a novel and generalizable strategy to improve NIR fluorophore brightness by leveraging the multiple resonance effect (MRE). Using a library of NIR xanthenes as a proof-of-principle, we demonstrate the ability to enhance fluorescence brightness up to ~240 fold by simultaneously improving ε and ΦF. Experimental and computational studies indicate that increased fluorescence brightness is achieved through a decrease in vibronic coupling of the dye, leading to reduced rates of non-radiative decay. Thorough photophysical studies provide a dataset that can be used to accurately predict the properties of new NIR dyes. Using insights from the MRE approach to rhodamine, we developed a new, MRE-inspired oxazine which shows substantial improvement in whole-mouse imaging. This MRE-inspired approach to organic NIR fluorophores improves existing NIR scaffolds and provides a conceptual framework for guiding the design of organic fluorophores in the NIR and visible windows.

  PublisherDOI

• Deep-learning atomistic semi-empirical pseudopotential model for nanomaterials

  npj Computational Materials · 2025-12-13

  articleOpen accessSenior author

  Abstract The semi-empirical pseudopotential method (SEPM) has been widely applied to provide computational insights into the electronic structure, photophysics, and charge carrier dynamics of nanoscale materials. We present “DeepPseudopot”, a machine-learned atomistic pseudopotential model that extends the SEPM framework by combining a flexible neural network representation of the local pseudopotential with parameterized non-local and spin-orbit coupling terms. Trained on bulk quasiparticle band structures and deformation potentials from GW calculations, the model captures many-body and relativistic effects with very high accuracy across diverse semiconducting materials, as illustrated for silicon and group III-V semiconductors. DeepPseudopot’s accuracy, efficiency, and transferability make it well-suited for data-driven in silico design and discovery of novel optoelectronic nanomaterials.

  PublisherOA PDFDOI

• Theoretical Insights into the Role of Lattice Fluctuations on the Excited Behavior of Lead Halide Perovskites

  Accounts of Materials Research · 2025-10-06 · 2 citations

  article
  PublisherDOI

Recent grants

• SusChEM: Stochastic Bethe-Salpeter Approach to Excited States in Large Molecules and Nanocrystals

  NSF · $450k · 2015–2019

• DMREF: Collaborative Research: Tackling Disorder and Ensemble Broadening in Materials Made of Semiconductor Nanostructures

  NSF · $333k · 2016–2020

• NSF/DMR-BSF: Artificial Semiconductor Nanocrystal Molecules for Charge Carrier Separation

  NSF · $375k · 2021–2024

Frequent coauthors

• Roi Baer

  Hebrew University of Jerusalem

  164 shared

• Daniel Neuhauser

  University of California, Los Angeles

  108 shared

• Uri Banin

  Hebrew University of Jerusalem

  87 shared

• Dipti Jasrasaria

  82 shared

• A. Paul Alivisatos

  University of Chicago

  76 shared

• Michael Thoss

  72 shared

• Bokang Hou

  Lawrence Berkeley National Laboratory

  67 shared

• Joeson Wong

  56 shared

Awards & honors

• The Yigal Alon Fellowship (1999-2002)
• The Bergman Memorial Research Award (2000)
• The Friedenberg Award (2002)
• Israel Chemical Society Prize for Young Investigators (2003)
• The Michael Bruno Memorial Award (2006)