Nonuniform Screening Reshapes Collective Excitons in Molecular Aggregates from Stochastic Bethe-Salpeter TheoryWe build and apply an ab initio stochastic Bethe-Salpeter Equation (sBSE) approach to planar cyanine dye aggregate clusters containing up to 2,856 valence electrons. Using a transferable,…Barry Y. Li, Chern Chuang, Tim Duong et al.·Oct 7, 2026SaveLearn
Interfacial Water Responds Linearly to Charge yet Is Charge-AsymmetricThe organization of interfacial water shapes the electric double layer behavior in aqueous electrolytes. Asymmetries upon charge reversal are commonly attributed to specific ion adsorption or surface…Yair Litman, Yongkang Wang, Stephen Cox et al.·Oct 7, 2026SaveLearn
How Good Is DFT for Solid-Liquid Interfaces? A Comparison With the Random-Phase Approximation for Water on GrapheneSimulations of water at solid interfaces routinely disagree on basic properties, from contact angle to friction, depending on the model used, whether an empirical force field or a density functional…Xavier R. Advincula, Yair Litman, Jiuyang Shi et al.·Oct 7, 2026SaveLearn
PEACE: Covariant learning of nonadiabatic manifolds with parity-resolved HamiltoniansNonadiabatic molecular dynamics provides mechanistic insight into light-driven processes and informs the design of molecules and materials for solar energy conversion, photocatalysis and photo…Rongzhi Gao, Shuguang Chen, Yang Zhou et al.·Oct 7, 2026SaveLearn
Accelerating dynamic polarizability calculations of organic molecules using equivariant graph neural networksPredicting the dynamic polarizability tensor of organic molecules is essential for simulating light-matter interactions in optoelectronic devices, yet conventional quantum-chemical methods such as…Houssam Metni, Maria Kraus, Marie Louise Schubert et al.·Oct 7, 2026SaveLearn
Resolving molecular biexcited states using classical leading-order triples corrections to quantum equation-of-motion UCCSDExcited electronic states are difficult to accurately and tractably model, particularly those exhibiting multiexcitonic character. Scalable single-reference excited state methods typically fail to…Zachary W. Windom, Prince Kwao, Luke Bertels et al.·Oct 7, 2026SaveLearn
Exciton Energy Transfer in Conjugated Polymers via a Three-Level Donor-Acceptor ModelWe investigate intra-chain exciton energy transfer (EET) in a conjugated polymer using a reduced three-level donor-acceptor model that separates vertical excitations from vibrationally relaxed…Hyeonseok Yang·Oct 6, 2026SaveLearn
Coupled Cluster Amplitude Extrapolation in Geometry OptimizationIn this work, we present an amplitude extrapolation ansatz for geometry optimization that uses calculations from previous steps to construct an initial guess for the quasi-Newton solver at each new…Jonas Beck, Michele Nottoli, Tommaso Nottoli et al.·Oct 6, 2026SaveLearn
Angular Momentum Fluctuations Induced by Phonon-Rotation Coupling Govern Nuclear Spin Relaxation in a Molecular Rotator PhaseNuclear spin relaxation has been widely used to probe molecular reorientation in solids, yet its interpretation has always required assuming both the relaxation mechanism and the form of the…Yanan Li, Florin Teleanu, Alexej Jerschow·Oct 6, 2026SaveLearn
Learning consistent molecular mechanics force fields from first principlesClassical force fields (FFs) remain the workhorse for large-scale simulations even as machine-learned interatomic potentials (MLIPs) approach ab initio accuracy. They decompose total configuration…Berkay Günes, Leif Seute, Jigyasa Nigam et al.·Oct 6, 2026SaveLearn
Accurate Molecular Property Regression Using Simple Fusion of Complementary Classical and Graph PredictorsAccurate prediction of continuous molecular properties supports chemical discovery and design. Many recent approaches combine multiple molecular representations within increasingly complex neural…Fei Yu, Jie Liu, GuanHua Chen et al.·Oct 6, 2026SaveLearn
What Rate Theories Compute: Chemical kinetics from Arrhenius to machine-learned potentialsMajor advances in chemical rate theory changed what was computed and what a barrier meant. I organize this conceptual history around those changes, while retaining the controlled corrections and…Rodney S. Ruoff·Oct 5, 2026SaveLearn
Coupled cluster theory for multireference and open-shell moleculesWe introduce a simple coupled cluster approach for multireference and open-shell systems. In the restricted active space coupled cluster framework, the cluster operator only includes excitations from…Sarai Dery Folkestad, Henrik Koch·Oct 5, 2026SaveLearn
Many-body Interactions in Ultrafast SpectroscopyNonlinear spectroscopy is widely used to probe ultrafast dynamics in matter. Signals of higher nonlinear orders encode valuable many-body dynamics but only recently have become individually…Diego Florio, Alessandro Baserga, Sofia Bertuetti et al.·Oct 5, 2026SaveLearn
Is there a density-gradient expansion for the electronic exchange energy?An old but recurring question in ground-state density functional theory, relevant to the construction of density functional approximations, is the existence of a second-order gradient expansion for…John P. Perdew, Timo Lebeda, Rohan Maniar et al.·Oct 5, 2026SaveLearn
Optimizing the Optimizer: Language Models Discover Faster Molecular Relaxation AlgorithmsGeometry optimization is a major cost in many quantum-chemical workflows: each optimization step requires one force evaluation, and at the density-functional level that evaluation dominates the wall…Artem Tsypin, Vladimir Deshchenya, Kuzma Khrabrov et al.·Oct 5, 2026SaveLearn
Spinorial Weyl Operator Reduction of Dirac (SWORD): Exact Relativistic Quantum Chemistry with Half the SpinorWe present an exact self-consistent two-component reformulation of the Dirac equation in the Weyl representation. By exploiting the diagonal structure of the kinetic operator and the purely scalar…Jacopo Masotti, Quentin Pitteloud, Luca Frediani·Oct 5, 2026SaveLearn
Basis pruning in rovibrational configuration interaction (RVCI) calculationsThe variational calculation of rovibrational spectra without model Hamiltonians remains challenging, with the size and composition of the vibrational basis constituting a major bottleneck. Preceding…Kemal Oenen, Subhasish Das, Guntram Rauhut·Oct 4, 2026SaveLearn
Beyond ideal cavities: quantifying the impact of cavity dissipation on light-matter strong couplingCavity Quantum Electrodynamics (Cavity-QED) offers a powerful framework for controlling light-matter interactions, yet first-principles approaches commonly assume ideal, lossless cavity fields. Here,…Giovanna Bruno, Enrico Busani, Lorenzo Gialli et al.·Oct 3, 2026SaveLearn
From Ground State to Electronic and Vibronic Spectra via Memory Kernel Coupling Theory and Neural Quantum StatesModelling molecular absorption spectra from scalable ground-state representations is challenging because conventional approaches often require explicit excited states or time propagation. Here, we…Xinchen He, Wenjie Dou·Oct 3, 2026SaveLearn
Dielectric Response of Short and Long Range Models of Nonuniform Liquids and Implications for Machine Learned Interatomic PotentialsDielectric screening of electric fields is modified by interfaces and confinement, and any accurate description of interfacial chemistry necessitates properly modeling the nonuniform dielectric…Atul C. Thakur, Harender S. Dhattarwal, Richard C. Remsing·Oct 3, 2026SaveLearn
PyCC: A Reference Quantum Chemistry Python Package for Education, Validation, and Rapid PrototypingPyCC is a Python-based quantum chemistry package that emphasizes coupled cluster and related methods. Developed over the last five years, PyCC's purpose is to provide a clear reference…T. Daniel Crawford, Benjamin G. Peyton, Zhe Wang et al.·Oct 2, 2026SaveLearn
CIS(2): a state-specific, size-intensive perturbative correction to configuration interaction singlesWe present a state-specific second-order perturbation theory based on a configuration interaction singles (CIS) reference and its generalized Fock operator. Starting from a fully internally…Takashi Tsuchimochi·Oct 2, 2026SaveLearn
Uniform instanton theory for bridge-mediated nonadiabatic tunnelingInstanton theory provides a semiclassical approximation to nonadiabatic rate constants within a path-integral framework and captures nuclear quantum effects such as tunneling and zero-point energy.…Imaad M. Ansari, George Trenins, Jeremy O. Richardson·Oct 2, 2026SaveLearn
Electronic Density versus Geometry for Machine-Learned Molecular Absorption SpectraMolecular optical absorption spectroscopy provides a direct probe of electronic structure and is widely used for molecular identification, interpretation of photophysical behaviour, and planning of…Siddharth Dhanpal, Peter Elliott, Paolo Emilio Trevisanutto et al.·Oct 2, 2026SaveLearn