First interstellar detection of HNSO with column density (8 ± 1)×10^13 cm^{-2} and abundance ~6×10^{-10} relative to H2, proposed to form via NSO + H on icy grains.
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First analytic nuclear gradients derived and implemented for BSE@G0W0, validated on excited-state geometries and adiabatic energies against wavefunction benchmarks.
Generalization of ARH Hessian formalism to RO-SCF in DFT unifies implementations and shows superior convergence on iron-sulfur clusters and avoidance of higher-energy minima in two-determinant calculations.
New open-shell CCSDTQ implementation in CFOUR applied to basis set convergence of post-CCSDT(Q) corrections on W4-08 dataset, yielding good agreement for ozone electron affinity.
Orbital-optimized DFT with extended Löwdin formalism qualitatively reproduces multireference absorption spectra for single-determinant states but shows discrepancies for multi-configurational ones, with no systematic gain from exact exchange or self-interaction correction.
A reorganized Hartree-Fock framework imposes tunable orbital locality by pairing local degrees of freedom with local solution conditions, maintaining efficient SCF optimization and competitive reaction-energy accuracy.
ZAPT2 frozen natural orbitals reduce virtual space for systematic convergence of open-shell T1-S0 gaps in CASCI and iQCC quantum eigensolvers, demonstrated on H2O2, O2, CH2 and Ir(ppy)3.
SeQuant introduces a graph-theoretic tensor network canonicalizer for efficient symbolic manipulation and numerical evaluation of tensors over commutative and non-commutative rings, with support for noncovariant and nested tensors.
New criteria reveal VQE needs fault-tolerant quantum computers due to decoherence and QPE has exponentially suppressed success probability from orthogonality catastrophe in classical input states.
Plane-wave OO-DFT reveals that single-augmented atomic basis sets produce inaccurate dipole moments for Rydberg states despite accurate excitation energies, with PBE0 giving the best agreement to higher-level references among tested functionals.
Active-space DEA-EOMCCSDT(4p-2h) and DIP-EOMCCSDT(4h-2p) methods match full high-level results for methylene, trimethylenemethane singlet-triplet gap, and DIPs of 23 atoms/molecules at reduced cost.
FNO truncation at 0.0025-0.001 cutoffs plus extrapolation from {0.005,0.0025} approximates quintuple contributions in CCSDTQ(5) for thermochemistry, with slower convergence for second-row compounds.
Hydrogen tunneling makes H-abstraction reactions by C2H, OH, and CN competitive in TMC-1 despite low individual rates, affecting aromatic abundance predictions.
SA-ADAPT reaches near-CASSCF accuracy for a multiconfigurational surface chemistry benchmark using far fewer operators than SA-fUCCSD, with a modified selection scheme speeding convergence.
Suppressed quantum chaos at the transition state enhances tunneling in H3+ and H5+ formation, quantified by a new fragility index derived from adiabatic gauge potential slopes.
CovAngelo implements a QM/QM/MM embedding model using quantum-information metrics to compute reaction energy profiles and barriers for covalent drug binding at lower cost than conventional methods, demonstrated on zanubrutinib to BTK.
RI-CC2 simulations of pyrazine internal conversion match the experimental 22 fs decay time, identify Q9a and Q8a modes as drivers, and show the dark A1u state participates actively.
New spectroscopic measurements of 13CH3CN and CH3^13CN up to v8=2 yield precise l-component energy spacings of 22.93 and 21.79 cm^{-1} from perturbations and enable targeted searches in star-forming regions.
Fermion mappings combined with Z2 tapering and frozen-core approximations reduce qubit counts by up to 50%, gate counts by up to 27.5x, and Pauli strings by up to 2.75x for VQE on small molecules.
Benchmarking of SOPPA-based methods shows HRPA(D) and SOPPA(CCSD) as most accurate overall for polarizabilities, with clear performance differences between aromatic and non-aromatic molecules and across frequency regimes.
citing papers explorer
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Discovery of thionylimide, HNSO, in space: the first N-, S- and O-bearing interstellar molecule
First interstellar detection of HNSO with column density (8 ± 1)×10^13 cm^{-2} and abundance ~6×10^{-10} relative to H2, proposed to form via NSO + H on icy grains.
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Fully Analytic Nuclear Gradients for the Bethe--Salpeter Equation
First analytic nuclear gradients derived and implemented for BSE@G0W0, validated on excited-state geometries and adiabatic energies against wavefunction benchmarks.
-
Augmented Roothaan-Hall Hessian Applied to Spin-Restricted Open-Shell Density-Functional Theory
Generalization of ARH Hessian formalism to RO-SCF in DFT unifies implementations and shows superior convergence on iron-sulfur clusters and avoidance of higher-energy minima in two-determinant calculations.
-
A new open-shell CCSDTQ implementation and its application to the basis set convergence of post-CCSDT(Q) corrections in computational thermochemistry
New open-shell CCSDTQ implementation in CFOUR applied to basis set convergence of post-CCSDT(Q) corrections on W4-08 dataset, yielding good agreement for ozone electron affinity.
-
Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations II: Absorption Spectra
Orbital-optimized DFT with extended Löwdin formalism qualitatively reproduces multireference absorption spectra for single-determinant states but shows discrepancies for multi-configurational ones, with no systematic gain from exact exchange or self-interaction correction.
-
Approximating Hartree-Fock theory via an efficiently local reformulation
A reorganized Hartree-Fock framework imposes tunable orbital locality by pairing local degrees of freedom with local solution conditions, maintaining efficient SCF optimization and competitive reaction-energy accuracy.
-
Open-shell frozen natural orbital approach for quantum eigensolvers
ZAPT2 frozen natural orbitals reduce virtual space for systematic convergence of open-shell T1-S0 gaps in CASCI and iQCC quantum eigensolvers, demonstrated on H2O2, O2, CH2 and Ir(ppy)3.
-
SeQuant Framework for Symbolic and Numerical Tensor Algebra. I. Core Capabilities
SeQuant introduces a graph-theoretic tensor network canonicalizer for efficient symbolic manipulation and numerical evaluation of tensors over commutative and non-commutative rings, with support for noncovariant and nested tensors.
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Feasibility of performing quantum chemistry calculations on quantum computers
New criteria reveal VQE needs fault-tolerant quantum computers due to decoherence and QPE has exponentially suppressed success probability from orthogonality catastrophe in classical input states.
-
Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations I: Dipole Moments of Rydberg States
Plane-wave OO-DFT reveals that single-augmented atomic basis sets produce inaccurate dipole moments for Rydberg states despite accurate excitation energies, with PBE0 giving the best agreement to higher-level references among tested functionals.
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Double Electron Attachment and Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with Full and Active-Space Treatments of 4-Particle-2-Hole and 4-Hole-2-Particle Excitations and Three-Body Clusters
Active-space DEA-EOMCCSDT(4p-2h) and DIP-EOMCCSDT(4h-2p) methods match full high-level results for methylene, trimethylenemethane singlet-triplet gap, and DIPs of 23 atoms/molecules at reduced cost.
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FNO-CCSDTQ(5)$_\Lambda$ as an economical alternative for connected quintuple excitations contributions in coupled cluster thermochemistry
FNO truncation at 0.0025-0.001 cutoffs plus extrapolation from {0.005,0.0025} approximates quintuple contributions in CCSDTQ(5) for thermochemistry, with slower convergence for second-row compounds.
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The impact of hydrogen atom tunneling on aromatic chemistry in TMC-1
Hydrogen tunneling makes H-abstraction reactions by C2H, OH, and CN competitive in TMC-1 despite low individual rates, affecting aromatic abundance predictions.
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State-Averaged Quantum Algorithms for Multiconfigurational Surface Chemistry: A Benchmark on Rh@TiO2(110)
SA-ADAPT reaches near-CASSCF accuracy for a multiconfigurational surface chemistry benchmark using far fewer operators than SA-fUCCSD, with a modified selection scheme speeding convergence.
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Chaos Gated Tunneling Drives Molecular Reactivity in Astrophysical Environments
Suppressed quantum chaos at the transition state enhances tunneling in H3+ and H5+ formation, quantified by a new fragility index derived from adiabatic gauge potential slopes.
-
CovAngelo: A hybrid quantum-classical computing platform for accurate and scalable drug discovery
CovAngelo implements a QM/QM/MM embedding model using quantum-information metrics to compute reaction energy profiles and barriers for covalent drug binding at lower cost than conventional methods, demonstrated on zanubrutinib to BTK.
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Accessing the performance of CC2 for excited state dynamics: a benchmark study with pyrazine
RI-CC2 simulations of pyrazine internal conversion match the experimental 22 fs decay time, identify Q9a and Q8a modes as drivers, and show the dark A1u state participates actively.
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Rotational Spectroscopy as a Tool to Study Vibration-Rotation Interaction: Investigations of $^{13}$CH$_3$CN and CH$_3$$^{13}$CN up to $v_8 = 2$ and a Search for $v_8 = 2$ Transitions toward Sagittarius B2(N)
New spectroscopic measurements of 13CH3CN and CH3^13CN up to v8=2 yield precise l-component energy spacings of 22.93 and 21.79 cm^{-1} from perturbations and enable targeted searches in star-forming regions.
-
Resource Estimation for VQE on Small Molecules: Impact of Fermion Mappings and Hamiltonian Reductions
Fermion mappings combined with Z2 tapering and frozen-core approximations reduce qubit counts by up to 50%, gate counts by up to 27.5x, and Pauli strings by up to 2.75x for VQE on small molecules.
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Benchmarking SOPPA-based methods for the calculation of static and dynamic polarizabilities
Benchmarking of SOPPA-based methods shows HRPA(D) and SOPPA(CCSD) as most accurate overall for polarizabilities, with clear performance differences between aromatic and non-aromatic molecules and across frequency regimes.
- Toward an affordable density-based measure for the quality of a coupled cluster calculation