About

David Limmer is a Professor in the Department of Chemistry at the University of California, Berkeley, a Research Scientist in the Materials and Chemical Sciences Divisions of Lawrence Berkeley National Laboratory, and a Fellow of the Kavli Energy NanoSciences Institute. He held the Chevron Chair in Chemistry at UC Berkeley from 2016 to 2018. He earned his B.S. in chemical engineering in 2008 from the New Mexico Institute of Mining and Technology and completed his Ph.D. in chemistry at the University of California, Berkeley under the supervision of David Chandler. From 2013 to 2016, he was an independent fellow of the Princeton Center for Theoretical Science. Throughout his career, he has been recognized as a Heising-Simons Fellow of the Kavli Foundation, a Scialog Fellow of the Research Corporation for Science and Gordon and Betty Moore Foundation, and a Hellman Fellow. In 2019, he received the Department of Energy Early Career Award, and in 2021, he was awarded an Alfred P. Sloan Fellowship. In 2022, he was honored with the Donald S. Noyce Prize for excellence in undergraduate teaching. Limmer's research focuses on advancing theoretical descriptions of complex, condensed phase materials, especially in situations where equilibrium concepts do not apply. His work employs concepts and methods from contemporary statistical mechanics unified with principles from various theoretical science disciplines. He aims to derive effective theories and coarse-grained descriptions using modern numerical techniques and computer simulations. His research is inspired by close collaborations with experimentalists studying physical systems at microscopic or mesoscopic scales. Current areas of interest include the emergent behavior of systems undergoing simple chemical dynamics in complex environments, the response of nanoscale systems driven far from equilibrium, and the solid-electrolyte interfaces relevant to basic energy science. David Limmer is also the founder and current acting director of CECAM-US-WEST and the author of "Statistical Mechanics and Stochastic Thermodynamics," a graduate textbook on equilibrium and nonequilibrium statistical mechanics.

Research topics

• Physical chemistry
• Chemical physics
• Chemistry
• Materials science
• Thermodynamics
• Organic chemistry
• Chemical engineering
• Nanotechnology
• Physics

Selected publications

• Atomic Alignment in PbS Nanocrystal Superlattices with Compact Inorganic Ligands via Reversible Oriented Attachment of Nanocrystals

  ArXiv.org · 2026-01-18

  articleOpen access

  Nanocrystals (NCs) serve as versatile building blocks for the creation of functional materials, with NC self-assembly offering opportunities to enable novel material properties. Here, we demonstrate that PbS NCs functionalized with strongly negatively charged metal chalcogenide complex (MCC) ligands, such as $Sn_2S_6^{4-}$ and $AsS_4^{3-}$, can self-assemble into all-inorganic superlattices with both long-range superlattice translational and atomic-lattice orientational order. Structural characterizations reveal that the NCs adopt unexpected edge-to-edge alignment, and numerical simulation clarifies that orientational order is thermodynamically stabilized by many-body ion correlations originating from the dense electrolyte. Furthermore, we show that the superlattices of $Sn_2S_6^{4-}$-functionalized PbS NCs can be fully disassembled back into the colloidal state, which is highly unusual for orientationally attached superlattices with atomic-lattice alignment. The reversible oriented attachment of NCs, enabling their dynamic assembly and disassembly into effectively single-crystalline superstructures, offers a pathway toward designing reconfigurable materials with adaptive and controllable electronic and optoelectronic properties.

  PublisherOA PDF

• Optimal control of bit erasure in stochastic random access memory

  ArXiv.org · 2026-01-20

  articleOpen accessSenior author

  Energy costs of information processing are growing exponentially. Bit erasure is a key problem in this energy-information nexus, and a number of seminal relationships have been deduced regarding the relationship between thermodynamic costs and memory storage. To continue making progress in the modern era, however, requires confronting thermodynamic costs in realistic physical systems which operate away from equilibrium. Here, we explore the thermodynamic costs of bit erasure in a complementary metal oxide semiconductor model of two types of random access memory. We find dynamic random access memory dissipates the least amount of energy when operated in the quasistatic limit, where errors are also minimized. By contrast, static random access memory is most efficiently operated in finite time due to the energy required to maintain the state of the bit. We demonstrate a numerically robust optimization scheme using mean field theory and automatic differentiation, finding optimal protocols compatible with electrical engineering insights. These results provide a framework for operating realistic circuits in thermodynamically advantageous ways.

  PublisherOA PDF

• Field-driven Ion Pairing Dynamics in Concentrated Electrolytes

  arXiv (Cornell University) · 2026-02-10

  articleOpen accessSenior author

  We investigate ion pairing dynamics in electrolytes driven far from equilibrium using molecular simulations and nonequilibrium rate theory. Focusing on 0.5 M $\mathrm{LiPF_6}$ in water and acetonitrile under uniform electric fields, we compute transition path theory observables including reactive fluxes and mean first-passage times of ion pairing. Moreover, we introduce a dynamical proxy of free-ion population, where its field-induced change is strongly correlated with the nonlinear enhancement of conductivity, yielding an increase of $40 \ \%$ at 50 mV/Å in acetonitrile, compared to less than $10 \ \%$ in aqueous electrolytes. Further kinetic analysis elucidates that Onsager's classical theory substantially overestimates field-induced enhancement of ion pair dissociation in molecular electrolytes. This discrepancy arises from solvent-mediated dynamical pathways and field-induced dielectric decrement that suppress ion pair dissociation within explicit solvents, highlighting that a faithful description of molecular details is essential. Our results provide a molecular interpretation of nonlinear electrolyte transport beyond continuum theories and establish a general framework for quantifying nonequilibrium reaction kinetics in condensed phase systems.

  PublisherOA PDF

• Atomic Alignment in PbS Nanocrystal Superlattices with Compact Inorganic Ligands via Reversible Oriented Attachment of Nanocrystals

  arXiv (Cornell University) · 2026-01-18

  preprintOpen access

  Nanocrystals (NCs) serve as versatile building blocks for the creation of functional materials, with NC self-assembly offering opportunities to enable novel material properties. Here, we demonstrate that PbS NCs functionalized with strongly negatively charged metal chalcogenide complex (MCC) ligands, such as $Sn_2S_6^{4-}$ and $AsS_4^{3-}$, can self-assemble into all-inorganic superlattices with both long-range superlattice translational and atomic-lattice orientational order. Structural characterizations reveal that the NCs adopt unexpected edge-to-edge alignment, and numerical simulation clarifies that orientational order is thermodynamically stabilized by many-body ion correlations originating from the dense electrolyte. Furthermore, we show that the superlattices of $Sn_2S_6^{4-}$-functionalized PbS NCs can be fully disassembled back into the colloidal state, which is highly unusual for orientationally attached superlattices with atomic-lattice alignment. The reversible oriented attachment of NCs, enabling their dynamic assembly and disassembly into effectively single-crystalline superstructures, offers a pathway toward designing reconfigurable materials with adaptive and controllable electronic and optoelectronic properties.

  PublisherDOI

• Solvent Effects on Triplet Yields in BODIPY-Based Photosensitizers

  ArXiv.org · 2026-01-07

  articleOpen accessSenior author

  We employ molecular dynamics simulations and quantum rate theories to elucidate the complex condensed-phase dynamics underpinning triplet-state formation in organic photosensitizers. Using models informed by first-principles calculations complete with a molecular representation of solvents of different polarities, we elucidate the interplay of the internal and environmental interactions underlying triplet yield. We find that triplet yields depend sensitively on the dielectric stabilization of the charge transfer intermediate that facilitates a transition into the triplet manifold. Our results illustrate the importance of molecularly detailed models in understanding the excited-state internal charge-transfer dynamics of photochemically-relevant organic molecules.

  PublisherOA PDF

• Molecular Insight into How Alcohol Catalyzes the Interfacial Chlorination of Squalene

  The Journal of Physical Chemistry B · 2026-01-14

  articleCorresponding

  Interfacial environments are highly sensitive to changes in composition. The addition of trace solutes or cosolvent mixtures can dramatically alter the surface composition, by altering the energetics of adsorption and solvation, or by creating nanoenvironments where chemistry is enhanced or suppressed. Prior aerosol experiments show that the addition of oxygenated spectator molecules accelerates the heterogeneous chlorination rate of squalene without altering the mechanism. Using molecular dynamics simulations and kinetic models, we find that long-chain alcohols are enriched in a subsurface layer and enhance reactivity both at the interface and in the bulk. The bulk reaction rate increases by an order of magnitude relative to pure squalene, while the interfacial rate is accelerated by 2 orders of magnitude compared to that bulk value. These findings illustrate how modest compositional changes reshape the interfacial environment to catalyze multiphase chemistry.

  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

• Optimal control of bit erasure in stochastic random access memory

  arXiv (Cornell University) · 2026-01-20

  preprintOpen accessSenior author

  Energy costs of information processing are growing exponentially. Bit erasure is a key problem in this energy-information nexus, and a number of seminal relationships have been deduced regarding the relationship between thermodynamic costs and memory storage. To continue making progress in the modern era, however, requires confronting thermodynamic costs in realistic physical systems which operate away from equilibrium. Here, we explore the thermodynamic costs of bit erasure in a complementary metal oxide semiconductor model of two types of random access memory. We find dynamic random access memory dissipates the least amount of energy when operated in the quasistatic limit, where errors are also minimized. By contrast, static random access memory is most efficiently operated in finite time due to the energy required to maintain the state of the bit. We demonstrate a numerically robust optimization scheme using mean field theory and automatic differentiation, finding optimal protocols compatible with electrical engineering insights. These results provide a framework for operating realistic circuits in thermodynamically advantageous ways.

  PublisherDOI

• Influence Functional Approach to Non-Perturbative Exciton Binding Renormalization from Phonons

  arXiv (Cornell University) · 2026-03-23

  articleOpen accessSenior author

  We construct a many-body model Hamiltonian to capture how phonons renormalize exciton binding as a function of temperature. By using the GW approximation and density functional perturbation theory, we are able to parameterize this Hamiltonian completely from first principles. To capture static quasiparticle properties non-perturbatively, we evolve this Hamiltonian in imaginary time with path integral Monte Carlo using an influence functional based approach. For a class of Wannier-Mott type excitons, our binding energies are in quantitative agreement with experiment. We find that in addition to long-range dipolar interactions from longitudinal optical modes, short-ranged deformation potentials from acoustic modes and transverse optical modes can significantly renormalize electron and hole polaron binding energies at elevated temperature. However, exciton binding energies are only appreciably renormalized by coupling to optical phonons.

  PublisherOA PDF

• Visualizing Millisecond Atomic Dynamics of Nanocrystals in Liquid

  arXiv (Cornell University) · 2026-03-25

  preprintOpen access

  Atomic structures of nanomaterials are inherently dynamic, continuously reshaped through interactions with chemical species and external stimuli. Such dynamics are further amplified as the size and dimensionality of nanomaterials are reduced. Despite advances in analytical methods, it remains challenging to capture structural dynamics of nanomaterials in reactive environments with both atomic spatial resolution and commensurate temporal resolution. Here, we directly visualize atomic-scale dynamics of gold (Au) nanocrystals in reactive liquid environments with millisecond-speed liquid cell electron microscopy (EM) and deep-learning denoising. We uncover reversible fluctuations in local crystallinity of Au nanocrystals dependent on the surrounding chemical environment. These transient fluctuations, driven by interactions at nanocrystal-liquid interfaces, critically influence dissolution kinetics and grain boundary relaxation. By overcoming the spatiotemporal limitations in conventional liquid cell EM, our findings provide insights into how transient nanoscale structures dictate the stability and reactivity of nanomaterials.

  PublisherDOI

Recent grants

• Studying Nonequilibrium Steady States with Quantum Chemistry Methods

  NSF · $336k · 2020–2024

Frequent coauthors

• Peidong Yang

  University of California, Berkeley

  64 shared

• Naomi S. Ginsberg

  University of California, Berkeley

  57 shared

• Eran Rabani

  55 shared

• Graham R. Fleming

  Lawrence Berkeley National Laboratory

  51 shared

• Thomas P. Fay

  Institut de Chimie Radicalaire

  43 shared

• Addison J. Schile

  40 shared

• Kritanjan Polley

  University of California, Berkeley

  38 shared

• Benjamin Rotenberg

  37 shared

Labs

• Limmer Research GroupPI

  University of California, Berkeley

Awards & honors

• Alfred P. Sloan Fellow (2021-2023)
• Donald N Noyce Prize Winner (2022)
• DOE Early Career Researcher (2019-2024)
• Kavli Energy NanoScience Institute Fellow (2016-)