arXiv subjects

Jonathan Raghoonanan

Publications and source records attributed to Jonathan Raghoonanan.

6 recordsLinked to original sources

arXiv2026

MolCryst-MLIPs: A Machine-Learned Interatomic Potentials Database for Molecular Crystals

We present an open Molecular Crystal (MC) database of Machine-Learned Interatomic Potentials (MLIP) called MolCryst-MLIPs. The first release comprises fine-tuned MACE models for nine molecular crystal systems---Benzamide, Benzoic acid, Coumarin, Durene, Isonicotinamide, Nicotinic acid , Niacinamide, Pyrazinamide, and Resorcinol---developed using the Automated Machine Learning Pipeline (AMLP), which streamlines the entire MLIP development workflow, from reference data generation to model training and validation, into a reproducible and user-friendly pipeline. Models are fine-tuned from the MACE-MH-1 foundation model omol head), yielding a mean energy MAE of 0.141 kJ/mol/atom and a mean force MAE of 0.648 kJ/mol/Angstrom across all systems. Benchmarked against three state-of-the-art foundation models on the DFT-labelled polymorph set, only the fine-tuned models resolve the polymorphic energy landscape. Dynamical stability and structural integrity, as assessed through energy conservation, P2 orientational order parameters, and radial distribution functions, are evaluated using molecular dynamics simulations. The released models and datasets constitute a growing open database of validated MLIPs, ready for production MD simulations of molecular crystal polymorphism across the polymorphic landscape of each target compound under different thermodynamic conditions.

cs.LG↗

arXiv2026

Hybrid Quantum Error Correction and Mitigation by Purification

Quantum error correction physically removes errors from a quantum state, while quantum error mitigation improves observable estimates by processing noisy measurement data. We introduce \emph{purification quantum error suppression} (PQES), a hybrid approach that uses multiple noisy copies of an unknown state to combine these two ideas. The protocol uses SWAP tests to physically reduce errors by purification, while the full outcome record is used to combine all branches without postselection. In this way, PQES avoids the fixed-success-outcome requirement of standard SWAP-test purification while still accessing the power-purified state $\rho^N$. The SWAP identities allow purification steps to be interleaved with unitary circuit blocks, so errors can be suppressed during a computation rather than only at the final measurement. We provide both a parallel binary-tree implementation and a more compact register-recycled implementation using $O(M\ell)$ coherent data qubits for an $M$-qubit register and $N=2^\ell$ input copies. We analyze the resulting error thresholds under representative noise models. For local depolarizing noise on the product-state family studied here, the threshold is $p_{\mathrm{th}}=3/4$ for any register size, while local dephasing of $|+\rangle^{\otimes M}$ has a threshold of $p_{\mathrm{th}}=1/2$. Local Clifford twirling can be used to convert dephasing into a depolarization channel and restore the higher threshold.

quant-ph↗

arXiv2026

Macroscopic entanglement distribution with atomic ensembles

The distribution of entanglement is a crucial task for quantum communication towards realizing a globe-spanning quantum internet. Recently a protocol for deterministic long-distance distribution of macroscopic entanglement over a network of ensembles of qubits was introduced [Adv. Quantum Technol. 2025, 8, 2400524]. It was shown that this protocol allows for the propagation of macroscopic amounts of entanglement with a protocol complexity that is independent on the ensemble size. However, questions remained on whether the scheme is viable, particularly for a large particle number, which is the case for realistic atomic ensembles. Here we develop improved numerical techniques that allow calculation of realistic ensemble sizes up to 10^6 with a negligible loss of accuracy. We find that moderate dephasing leaves the entanglement largely intact at the magic times, whereas stronger noise monotonically suppresses the entanglement. Our results demonstrate that the protocol retains its functionality towards the macroscopic regime and provides quantitative benchmarks for its robustness under a realistic level of decoherence.

quant-ph↗

arXiv2025

Exponential convergence dynamics in Grover's search algorithm

Grover's search algorithm is the cornerstone of many applications of quantum computing, providing a quadratic speed-up over classical methods. One limitation of the algorithm is that it requires knowledge of the number of solutions to obtain an optimal success probability, due to the oscillatory dynamics between the initial and solution states (the ``souffl{\'e} problem''). While various methods have been proposed to solve this problem, each has its drawbacks in terms of inefficiency or sensitivity to control errors. Here, we modify Grover's algorithm so that, for suitably chosen parameters, the usual oscillatory dynamics are replaced by an approximately exponential convergence into the solution subspace. The basic idea is to couple the solution states to an engineered ancilla reservoir such that the initial state is nonreflectively absorbed. Trotterizing the continuous algorithm yields a quantum circuit that gives equivalent performance, while preserving the same quadratic quantum speedup as the original algorithm.

quant-ph↗

arXiv2025

Distillation of supersinglet states

We introduce an entanglement distillation (purification) protocol for supersinglet states composed of N qubits. The supersinglet state we target is a total spin zero state with zero spin variance, and has a fully entangled structure involving all qubits. In our distillation protocol, three copies of an initial spin zero state are measured in the local total spin basis such that a higher fidelity supersinglet state is generated upon postselection. The initial state can be prepared using conventional Bell state distillation methods distributed in a way to target the supersinglet symmetries. The protocol uses only local operations and classical communications, and is suitable for long-distance applications such as quantum clock synchronization and cryptography, and avoids a high dimensional Schur transform such that it can be used for tasks such as quantum metrology.

quant-ph↗

arXiv2024

Towards a Real-Time Computation of Timelike Hadronic Vacuum Polarization and Light-by-Light Scattering: Schwinger Model Tests

Hadronic vacuum polarization (HVP) and light-by-light scattering (HLBL) are crucial for evaluating the Standard Model predictions concerning the muon's anomalous magnetic moment. However, direct first-principle lattice gauge theory-based calculations of these observables in the timelike region remain challenging. Discrepancies persist between lattice quantum chromodynamics (QCD) calculations in the spacelike region and dispersive approaches relying on experimental data parametrization from the timelike region. Here, we introduce a methodology employing 1+1-dimensional quantum electrodynamics (QED), i.e. the Schwinger Model, to investigate the HVP and HLBL. To that end, we use both tensor network techniques, specifically matrix product states, and classical emulators of digital quantum computers. Demonstrating feasibility in a simplified model, our approach sets the stage for future endeavors leveraging digital quantum computers.

hep-ph↗