[2502.04631] The Conundrum of Diffuse Basis Sets: A Blessing for Accuracy yet a Curse for Sparsity #compchem

RT @james_shee: Happy to share 3 papers published last month: A generalized ph-AFQMC model for strong correlation

[2502.03098] Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods #compchem

@salty_electron Thanks Josh!

New model for the excited states of the uniform electron gas (kinetic, exchange & leading term of correlation). Hopefully, useful to construct state-specific density-functional approximations for excited states. 🌻Comments welcome! 🌺@LCPQ_UMR5626 @pterosor #compchem #UEG #DFT

[2502.02378] Excited States of the Uniform Electron Gas #compchem

RT @mau_rod_may: Finally published: Time-reversal symmetry in RDMFT and pCCD with complex-valued orbitals J. Chem. Phys., 162, 054716 (202…

[2501.18667] Exploring the accuracy of the equation-of-motion coupled-cluster band gap of solids #compchem

[2501.18996] Impact of Parametrizations of the One-Body Reduced Density Matrix on the Energy Landscape #compchem

[2501.18263] Tensor network state methods and quantum information theory for strongly correlated molecular systems #compchem

[2501.18135] Optimal-Reference Excited State Methods: Static Correlation at Polynomial Cost with Single-Reference Coupled-Cluster Approaches #compchem

[2501.18568] Freeze-and-release direct optimization method for variational calculations of excited electronic states #compchem

[2501.17421] Equation-of-motion internally contracted multireference unitary coupled-cluster theory #compchem

[2501.17114] Excited State Absorption: Reference Oscillator Strengths, Wavefunction and TD-DFT Benchmarks #compchem

[2501.12765] Self-Refinement of Auxiliary-Field Quantum Monte Carlo via Non-Orthogonal Configuration Interaction #compchem

[2501.12950] Is fixed-node diffusion quantum Monte Carlo reproducible? #compchem

RT @JanusEriksen: Calls for PhD and/or postdoc fellowships under the Danish Data Science Academy with deadlines on 05 March. My close colle…

RT @SaikatM1986: Workshop on Molecular Excited States (MolEx2025), 9-13 June, 2025 at @UMK_Torun Poland. Lectures with hands-on sessions.…

[2501.10907] Direct unconstrained optimization of excited states in density functional theory #compchem

[2501.10515] Improving Aufbau Suppressed Coupled Cluster Through Perturbative Analysis #compchem