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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…