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40 papers
Spindrift: Learning quantum degeneracy from thermal purity in restricted path integral Monte Carlo
Jarvist Moore Frost
Restricted path integral Monte Carlo (RPIMC) sidesteps the fluctuating Fermion sign problem by confining paths within nodal regions of a trial density matrix, thereby recovering po…
Learning the Fermion sign structure in path-integral Monte Carlo
Jarvist Moore Frost
Starting from a \emph{probabilistic numerics} approach to the Fermion sign problem in path integral Monte Carlo, we recast the arithmetic calculation of a Fermionic observable as a…
Quantum dynamic simulation of triplet formation in an effective model of Y6 (BTP-4F)
Isabel Creed, Lucy J. F. Hart, Pranay Venkatesh +2
We construct a five-state model for photoexcitation in Y6 (BTP-4F) dimers, and then solve the non-adiabtic dynamics using the Hierarchical Equations of Motion (HEOM) method. We fin…
Six Open Questions in Machine-Learned Interatomic Potential Foundation Models
Isabel Creed, Tim Rein, Ingvars Vitenburgs +21
Machine-learned interatomic potentials (MLIPs) have had a profound impact on molecular modelling in recent years, promising to resolve the long-standing tension between the scale a…
Matching Terahertz and Hall Mobilities as a Hallmark of Intrinsic Charge Transport in Metal-Halide Perovskites
Dmitry R. Maslennikov, Ben P. Carwithen, Vladimir V. Bruevich +9
Charge-carrier transport in soft-lattice materials, including metal-halide perovskites, is often perceived to be highly heterogeneous across different length scales, and influenced…
Hydrodynamic Backflow for Easing the Fermion Sign in Finite-Temperature Electron Path Integral Simulations
Ingvars Vitenburgs, Jarvist Moore Frost
Some notable technology systems, such as high-temperature superconductors and materials for controlled nuclear fusion, require an accurate description of finite-temperature quantum…
Correcting hybrid density functionals to model Y6 and other non-fullerene acceptors
Tom Ward, Isabel Creed, Tim Rein +1
Recently developed fused-ring electron-acceptors such as Y6 (BTP-4F) have strong oscillator strength, good charge-carrier transport and a small bandgap. They therefore have enormou…
Machine learning intermolecular transfer integrals with compact atomic cluster representations
Keerati Keeratikarn, Christoph Ortner, Jarvist Moore Frost
Calculating intermolecular charge transfer integrals in organic semiconductors requires substantial computer resource for each individual calculation. We might alternatively constr…
Anharmonic phonons with Gaussian processes
Keerati Keeratikarn, Jarvist Moore Frost
We provide a method for calculating anharmonic lattice dynamics, by building a surrogate model based on Gaussian Processes (GPs). Due to the underlying Gaussian form of a GP, the m…
Anisotropic electron-phonon interactions in 2D lead-halide perovskites
Jaco J. Geuchies, Johan Klarbring, Lucia Di Virgillio +8
Two-dimensional hybrid organic-inorganic metal halide perovskites offer enhanced stability for perovskite-based applications. Their crystal structure's soft and ionic nature gives…
Roadmap on Photovoltaic Absorber Materials for Sustainable Energy Conversion
James C. Blakesley, Ruy S. Bonilla, Marina Freitag +83
Photovoltaics (PVs) are a critical technology for curbing growing levels of anthropogenic greenhouse gas emissions, and meeting increases in future demand for low-carbon electricit…
Predicting polaron mobility in organic semiconductors with the Feynman variational approach
Bradley A. A. Martin, Jarvist Moore Frost
We extend the Feynman variational method applied to the parabolic-band Fröhlich (continuum) large polaron~\cite{Feynman1955} to a Holstein (lattice) small polaron, with a parabolic…
Multiple phonon modes in Feynman path-integral variational polaron mobility
Bradley A. A. Martin, Jarvist Moore Frost
The Feynman path-integral variational approach to the polaron problem\cite{Feynman1955}, along with the associated FHIP linear-response mobility theory\cite{Feynman1962}, provides…
Impact of Side Chain Hydrophilicity on Packing, Swelling and Ion Interactions in Oxy-bithiophene Semiconductors
Nicholas Siemons, Drew Pearce, Camila Cendra +12
Exchanging hydrophobic alkyl-based side chains to hydrophilic glycol-based side chains is a widely adopted method for improving mixed-transport device performance, despite the impa…
Fröhlich polaron effective mass and localization length in cubic materials: degenerate and anisotropic electronic bands
Bogdan Guster, Pedro Melo, Bradley A. A. Martin +7
Polarons, that is, charge carriers correlated with lattice deformations, are ubiquitous quasiparticles in semiconductors, and play an important role in electrical conductivity. To…
Multi-Pulse Terahertz Spectroscopy Unveils Hot Polaron Photoconductivity Dynamics in Metal-Halide Perovskites
Xijia Zheng, Thomas R. Hopper, Andrei Gorodetsky +5
The behavior of hot carriers in metal-halide perovskites (MHPs) present a valuable foundation for understanding the details of carrier-phonon coupling in the materials as well as t…
Giant Huang-Rhys Factor for Electron Capture by the Iodine Interstitial in Perovskite Solar Cells
Lucy D. Whalley, Puck van Gerwen, Jarvist M. Frost +3
Improvement in the optoelectronic performance of halide perovskite semiconductors requires the identification and suppression of non-radiative carrier trapping processes. The iodin…
Accelerated hot-carrier cooling in MAPbI3 perovskite by pressure-induced lattice compression
Loreta A. Muscarella, Eline M. Hutter, Jarvist M. Frost +4
Hot-carrier cooling (HCC) in metal halide perovskites in the high-density regime is significantly slower compared to conventional semiconductors. This effect is commonly attributed…
Sparse hierarchical representation learning on molecular graphs
Matthias Bal, Hagen Triendl, Mariana Assmann +6
Architectures for sparse hierarchical representation learning have recently been proposed for graph-structured data, but so far assume the absence of edge features in the graph. We…
Perspective: Dielectric and Ferroic Properties of Halide Perovskite Solar Cells
Jacob N. Wilson, Jarvist M. Frost, Suzanne K. Wallace +1
Halide perovskite semiconductors respond to electric fields in a way that varies across time and length scales. We discuss the microscopic processes that give rise to the macroscop…
Review: Solid-state physics of halide perovskites
Jarvist Moore Frost
Halide perovskite solar cells presented a unique opportunity to apply modern computational materials science techniques to an (initially) poorly understood new material. In this re…
Impact of non-parabolic electronic band structure on the optical and transport properties of photovoltaic materials
Lucy D. Whalley, Jarvist M. Frost, Benjamin J. Morgan +1
For semiconductors used in photovoltaic devices, the effective mass approximation allows calculation of important material properties from first-principles calculations, including…
Acoustic Phonon Lifetimes Limit Thermal Transport in Methylammonium Lead Iodide
Aryeh Gold-Parker, Peter M. Gehring, Jonathan M. Skelton +6
Hybrid organic-inorganic perovskites (HOIPs) have become an important class of semiconductors for solar cells and other optoelectronic applications. Electron-phonon coupling plays…
Dynamic Symmetry Breaking and Spin Splitting in Metal Halide Perovskites
Scott McKechnie, Jarvist M. Frost, Dimitar Pashov +3
Metal halide perovskites exhibit a materials physics that is distinct from traditional inorganic and organic semiconductors. While materials such as CH3NH3PbI3 are non-magnetic, th…