Initiative for Computational Catalysis: Publications
Read the latest papers published by our scientists.
Results
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Size-Consistent Adiabatic Connection Functionals via Orbital-Based Matrix Interpolation.
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Automated Machine Learning Pipeline: Large Language Models-Assisted Automated Data set Generation for Training Machine-Learned Interatomic Potentials.
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Assessing generative modeling approaches for free energy estimates in condensed matter
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Estimating Solvation Free Energies with Boltzmann Generators
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Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water.
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MXtalTools: A Toolkit for Machine Learning on Molecular Crystals
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An accurate and efficient framework for modelling the surface chemistry of ionic materials.
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Photoinduced twist and untwist of moiré superlattices.
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Polaritonic quantum matter.
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Cavity-mediated electron-electron interactions: Renormalizing Dirac states in graphene.
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Visible Imaging of Incoherent 1200-nm Light via Triplet--Triplet Annihilation Upconversion
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Bosonic entanglement and quantum sensing from energy transfer in two-tone Floquet systems
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Scalable Boltzmann Generators for equilibrium sampling of large-scale materials
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Molecular Plasmonic Cavities.
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The Good, the Bad, and the Ugly of Atomistic Learning for "Clusters-to-Bulk" Generalization
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Multi-type point cloud autoencoder: a complete equivariant embedding for molecule conformation and pose
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Reaction dynamics of lithium-mediated electrolyte decomposition using machine learning potentials
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Exact mid-IR quantum vibrational spectra of neutral water clusters
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Extending Orbital-Optimized Density Functional Theory to L-Edge XPS and Beyond: Spin-Orbit Coupling via Nonorthogonal Quasi-Degenerate Perturbation Theory.
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Dynamic control of electron correlations in photodoped charge-transfer insulators.
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Light-Induced Persistent Electronic Chirality in Achiral Molecules Probed with Time-Resolved Electronic Circular Dichroism Spectroscopy.
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Relativistic Linear Response in Quantum-Electrodynamical Density Functional Theory
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Floquet optical selection rules in black phosphorus.
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Equilibrium nonlinear phononics by electric field fluctuations of terahertz cavities
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Modifying electronic and structural properties of 2D van der Waals materials via cavity quantum vacuum fluctuations: a first-principles QEDFT study [Invited]
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Core binding energies of solids with periodic EOM-CCSD
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Polarized Houston State Framework for Nonequilibrium Driven Open Quantum Systems
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Terahertz control of linear and nonlinear Magno-phononics.
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Technical review: Time-dependent density functional theory for attosecond physics ranging from gas-phase to solids
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Strong anharmonicity dictates ultralow thermal conductivities of type-I clathrates
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Efficient time-dependent Wannier functions for ultrafast dynamics
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Cavity Spectroscopy for Strongly Correlated Polaritonic Systems.
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Improved energies and wave function accuracy with Weighted Variational Monte Carlo
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Driven Similarity Renormalization Group with a Large Active Space: Applications to Oligoacenes, Zeaxanthin, and Chromium Dimer.
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Cavity engineering of solid-state materials without external driving
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Beyond Electric-Dipole Treatment of Light-Matter Interactions in Materials: Nondipole Harmonic Generation in Bulk Si.
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Neural network distillation of orbital dependent density functional theory
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Observation of Floquet–Bloch states in monolayer graphene
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Quantum melting of generalized electron crystal in twisted bilayer MoSe2.
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Diabatic States of Charge Transfer with Constrained Charge Equilibration.
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Local-Density Correlation Functional from the Force-Balance Equation.
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Phaseless Auxiliary-Field Quantum Monte Carlo Method for Cavity-QED Matter Systems.
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Efficient Implementation of the Random Phase Approximation with Domain-Based Local Pair Natural Orbitals.
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On-demand heralded MIR single-photon source using a cascaded quantum system.
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Analytic model reveals local molecular polarizability changes induced by collective strong coupling in optical cavities
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Engineering anisotropic electrodynamics at the graphene/CrSBr interface.
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Correlation-driven attosecond photoemission delay in the plasmonic excitation of C60 fullerene.
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Full minimal coupling Maxwell-TDDFT: An ab initio framework for light-matter interaction beyond the dipole approximation