Translating Spin-Adapted RPA to Spin-Adapted TDDFTLinear-response TDDFT based on open-shell references may produce spin-mixed excited states, particularly when the response space is not spin complete. Spin-adapted RPA was developed using tensor…Xiaoyu Zhang, Tai Wang·Jul 31, 2026SaveLearn
End-to-End Differentiable Learning of a Single Functional for DFT and Linear-Response TDDFTDensity functional theory (DFT) and linear-response time-dependent density functional theory (LR-TDDFT) rely on an exchange-correlation (xc) approximation that provides not only energy but also its…Xiaoyu Zhang·Jul 31, 2026SaveLearn
Natural Excitation Framework for Defining the External Space: Uncontracted and Internally Contracted Multireference Nonorthogonal Wavefunction TheoriesIn this communication, we examine new formalisms for the construction of the external space when correlating reference wavefunctions built from nonorthogonal determinant expansions. Defining the…Matheus M. F. Moraes, Lee M. Thompson·Jul 31, 2026SaveLearn
Transcorrelated Random-Phase ApproximationWe extend the random-phase approximation (RPA) to the non-Hermitian transcorrelated (TC) Hamiltonian, which explicitly includes three-body interactions generated by a Jastrow correlation factor. We…Abdallah Ammar, Enzo Monino, Anthony Scemama et al.·Jul 30, 2026SaveLearn
Wavefunction-based periodic quantum chemistryHigh-accuracy molecular quantum chemistry offers a promising toolbox for applications to condensed-phase systems, but this field is difficult to enter due to its combination of topics from molecular…Hong-Zhou Ye, Timothy C. Berkelbach·Jul 30, 2026SaveLearn
Quantum Computing Enabled ab initio Molecular Dynamics SimulationsWe demonstrate a quantum-classical workflow for ab initio molecular dynamics (AIMD) in which quantum measurements from a chemistry-inspired LUCJ ansatz are post-processed using Sample-based Quantum…Susanta Das, Subhamoy Bhowmik, Zhen Li et al.·Jul 30, 2026SaveLearn
Wavelength-Resolved Photoinduced Spin Polarization in a Broad Optical Range for a Porphyrin-Quinone SystemPhotochemically induced dynamic nuclear polarization (photo-CIDNP) in liquid-state donor-acceptor systems is typically studied at a limited number of excitation wavelengths, leaving its spectral…Liubov Chuchkova, Oleg Tretiak, Kirill F. Sheberstov et al.·Jul 30, 2026SaveLearn
Nonclassical condensation pathways revealed by the multivariable theory of nucleationWe extend classical nucleation theory (CNT) by explicitly incorporating the multidimensional nature of nucleation and the coupled roles of kinetics and thermodynamics. Specifically, we treat the…Yijian Wu, Thomas Philippe·Jul 30, 2026SaveLearn
A Quantum Mechanical Approach to the Computation of Rovibrational Spectra of Diatomic Molecules in Strong Magnetic FieldsIn the absence of experimental data for molecular spectra in strong magnetic fields, high resolution and reliable computational spectra are required for the interpretation of spectra collected from…Nikhil Yenugu, Ashwani K Tiwari, Sangita Sen·Jul 30, 2026SaveLearn
Storing Sensor Events in the Interconnection Strength of Conducting Polymer DendritesIf electronics drives only electrons to charge electrodes, natural systems learn by moving matter to evolve. Morphogenesis in sessile organisms can be seen both as a fabrication process and as an…Antoine Baron, Bilel Hafsi, Enrique H. Balaguera et al.·Jul 30, 2026SaveLearn
Ultrafast configuration changes and anomalous diffusion of an aromatic adsorbate on rare-gas nanoparticlesNanoparticles (NPs) exhibit tunable catalytic properties and serve as nanoreactors for controlled multimolecular chemistry. The kinetics and reactivity of such systems are critically governed by the…Arne Morlok, Philipp Elsässer, Yilin Li et al.·Jul 30, 2026SaveLearn
Using large language models to probe the limits of atom-centered structural descriptorsMapping an atomic structure to a compact set of geometric descriptors is an essential step in any machine-learning application to atomic-scale modeling. A powerful and widely-used approach can be…Michelangelo Domina, Michele Ceriotti·Jul 29, 2026SaveLearn
Preparing Small Gaussian Basis for Highly Accurate Ab Initio Description of Lithium Rydberg StatesA new small and highly accurate Gaussian basis set has been developed for the ab initio description of 2Li Rydberg excited states up to n = 7 and S, P, D, F, and G angular momentum symmetry, and…Jan Šmydke, Benjamín Andreides, Simona Dubcová·Jul 29, 2026SaveLearn
Putting PASPT2 on a Firmer BasisThe recently proposed partial-active-space (PAS) multi-state second-order perturbation theory (PASPT2) [Precis. Chem. 4, 997 (2026)] features connected amplitudes and a connected, closed intermediate…Chunzhang Liu, Ning Zhang, Wenjian Liu·Jul 29, 2026SaveLearn
Hydrogen Chemisorption and Current-Induced Spin Polarization on NbPTopological semimetals have been proposed as electrocatalytic platforms because their surface states can connect adsorbate bonding with interfacial charge and spin responses. Here we investigate…Luis Martinez-Gomez, Raphael F. Ribeiro·Jul 29, 2026SaveLearn
On the bottom-up construction of many-electron relativistic QED HamiltonianIt was shown more than a decade ago [J. Chem. Phys. 139, 014108 (2013)] that a many-electron relativistic quantum electrodynamics (QED) Hamiltonian for high-precision electronic structure…Wenjian Liu·Jul 29, 2026SaveLearn
Restoring the Conical Intersection Topology using Convex Density Functional TheoryConical intersections are central to the description of photophysics and photochemistry. Nevertheless, in non-adiabatic molecular dynamics simulations, they are fundamentally challenging for…Federico Rossi, Tommaso Giovannini, Henrik Koch·Jul 29, 2026SaveLearn
A novel class of σ/π-separating orbital localization functionalsOrbital localization methods have a long history in quantum chemistry, as they provide a convenient way to describe individual chemical bonds and local properties. However, only a handful of…Gerald Knizia, Elvira Sayfutyarova·Jul 28, 2026SaveLearn
Where to Find ICEC? - Screening 2442 Systems for Interparticle Coulombic Electron CaptureInterparticle Coulombic Electron Capture (ICEC) provides an environment-assisted pathway for electron attachment that can compete with photorecombination. Here, we present the first comprehensive…Fabian L. Hofmann, Elena M. Jahr, Elke Fasshauer·Jul 28, 2026SaveLearn
An Investigation into the Effect of Mobile Ions on the Steady State Performance of Perovskite Solar CellsIn perovskite solar cells, the interplay between mobile ions and photo-excited charge carriers is complex,with recent studies suggesting mobile ions can be either beneficial or detrimental to cell…Matthew V. Cowley, Kjeld O. Jensen, Matthew J. Wolf et al.·Jul 28, 2026SaveLearn
Bosonic Condensed Phase Real-time Dynamics from Ring Polymer Molecular DynamicsWe present a method for approximating real-time correlation functions and quantum transport coefficients of bosonic condensed phases. The direct evaluation of quantum real-time correlation functions…Yotam M. Y. Feldman, Sourav Karmakar, Sutirtha Paul et al.·Jul 28, 2026SaveLearn
On transition path times for condensed-phase non-adiabatic electron transfer reactions under a two-parabola modelCondensed-phase non-adiabatic electron transfer (ET) reactions play an important role in various areas of science. The characteristics of the microscopic transition processes involved in these…Ryo Nihei, Hiroki Uratani, Hirofumi Sato·Jul 28, 2026SaveLearn
Structured High-Angular-Momentum Coulomb Tensors from Real and Complex Solid-Harmonic Integral Engines: A PerspectiveElectron-repulsion integrals describe the Coulomb interaction between charge distributions built from orbital basis functions. Most integral algorithms generate these quantities through Cartesian…Bo Peng·Jul 28, 2026SaveLearn
Girsanov Reweighting for Uncertainty Propagation in Rare-Event KineticsMachine-learning interatomic potentials (MLIPs) have become a powerful tool for rare event sampling in molecular dynamics, offering near ab initio accuracy at a fraction of the computational cost.…Leonard Moracchini, Thomas Pigeon, Morgane Menz et al.·Jul 28, 2026SaveLearn
Lewis-labeled graphs: curly arrows and fishhooks as executable electron transfersThe curly-arrow formalism is the lingua franca of organic reaction mechanisms, but it is not executable. Molecular graphs used in rule-based modeling encode atomic connectivity while omitting lone…Tieu-Long Phan·Jul 27, 2026SaveLearn