Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations II: Absorption SpectraAbsorption spectra up to 10 eV are calculated for a set of small molecules using a variational density functional approach in which the orbitals are optimized for each excited state. A plane-wave…Lorenzo Restaino, Diego Llorena Prieto, Jukka John et al.·Jul 23, 2026SaveLearn
Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations I: Dipole Moments of Rydberg StatesRydberg excited states are challenging to describe due to their highly diffuse character. Orbital-optimized density functional calculations typically provide more accurate values of the excitation…Lorenzo Restaino, Jukka John, Diego Llorena Prieto et al.·Jul 23, 2026SaveLearn
Exact density-functional theory as parallel ensemble variational hierarchies: from Lieb's formulation to Kohn-Sham theoryExact density-functional theory is recast here as two parallel exact ensemble variational hierarchies: an interacting hierarchy rooted in Lieb's ensemble formulation and a noninteracting…Nan Sheng·Jul 23, 2026SaveLearn
Role of Native and Zwitterionic Glycine in Electron Attachment to DNA: From Dipole-Bound to Solvent-Bound Doorway StatesElectron attachment to DNA is strongly influenced by its molecular environment, yet the role of amino acids under physiologically relevant conditions remains poorly understood. Here, we investigate…Ankita Gogoi, Jishnu Narayanan S J, Sujan Mandal et al.·Jul 23, 2026SaveLearn
LatentChem: From Textual CoT to Latent Thinking in Chemical ReasoningCurrent chemical large language models (LLMs) predominantly rely on explicit Chain-of-Thought (CoT) to solve complex reasoning problems. However, forcing nonverbal tacit chemical logic into discrete…Xinwu Ye, Yicheng Mao, Yuxuan Liao et al.·Jul 23, 2026SaveLearn
cuGUGA: Operator-Direct Graphical Unitary Group Approach Accelerated with CUDAWe present cuGUGA, an operator-direct graphical unitary group approach (GUGA) configuration interaction (CI) solver in a spin-adapted configuration state function (CSF) basis. Dynamic-programming…Zihan Pengmei·Jul 23, 2026SaveLearn
Importance-Sampling Estimation of Gaussian Molecular Shape Overlap: Exact Union Volumes and Confidence-Bounded Virtual ScreeningGaussian descriptions of molecular shape underpin 3D shape-based virtual screening, but existing methods evaluate Gaussian overlap analytically. The widely used first-order approximation is fast but…Egor I. Tuzharov, Alexandra V. Bochenkova, Yury Maximov·Jul 22, 2026SaveLearn
A Comprehensive Experimental and Theoretical Spectroscopic Study of Proteinogenic Amino AcidsAmino acids are essential building blocks of life, yet our understanding of their chemistry and electronic structure in the solid state remains limited. This is particularly important because amino…Ann S. Y. Lu, Prajna Bhatt, Nathalie K. Fernando et al.·Jul 22, 2026SaveLearn
Investigating aqueous mineral interfaces using sum frequency generation spectroscopySum frequency generation spectroscopy can be utilized to address the challenge of studying solid-liquid interfaces under ambient pressure and with macroscopic amounts of liquid, while still…Moritz Zelenka, Ellen H. G. Backus·Jul 22, 2026SaveLearn
Rem3Di: Learning smooth, chiral 3D molecular descriptors from atomistic foundation modelsFoundation machine-learned interatomic potentials (MLIPs) are trained on large quantum-mechanical datasets and generalise across broad regions of chemical and configurational space. Beyond their…Steffen Wedig, Felix Burton, Rokas Elijošius et al.·Jul 22, 2026SaveLearn
Spin-Consistency Constraints in Noncollinear Tensor TDATDDFT for open-shell systems, whether spin-conserving or spin-flip, has long suffered from spin contamination. This problem arises because the single-excitation space built upon a single Kohn-Sham…Wenxian Qin, Tai Wang, Yue Yu et al.·Jul 22, 2026SaveLearn
Hypothesis-and-Refinement Learning of Organic Structures from Multimodal Spectroscopic DataDetermining molecular structures from spectroscopic data remains fundamentally challenging because the inverse problem is intrinsically underdetermined: individual spectra are sparse,…Chengchun Liu, Zhiyuan Yan, Li Yuan et al.·Jul 22, 2026SaveLearn
Nuclear Quantum Effects as a Denoising ProblemNuclear quantum effects are rigorously captured by imaginary-time path integrals, which map the quantum Boltzmann distribution onto a ring polymer of classical replicas. Yet the nuclear masses, the…Weizhou Wang, Jonathan Weare, Aaron R. Dinner·Jul 22, 2026SaveLearn
Position: The Inevitable Transition to Machine Learning in Quantum ChemistryFinding exact solutions to the quantum many-body problem is computationally intractable (QMA-hard). Traditional approximations for electrons in an atom or molecule -- density functional theory and…Karen Sargsyan, Chao-Ping Hsu·Jul 22, 2026SaveLearn
Momentum Rescaling for Collapse to a Block Ehrenfest DynamicsThe Ehrenfest with collapse to a block (TAB) algorithm has recently been demonstrated to efficiently and accurately simulate nonadiabatic molecular dynamics in dense manifolds of electronic states.…Ari R. X. Pereira, Benjamin G. Levine·Jul 21, 2026SaveLearn
Accounting for Nanofilm Contributions in Interfacial Free Energy Calculations Using Classical Density Functional TheoryFluid nanofilms play a fundamental role in nanoscale interfacial thermodynamics, yet their treatment in classical density functional theory (cDFT) remains incomplete. We investigate nanofilm…Yafan Yang, Zufeng Zuo, Xingyu Zhao et al.·Jul 21, 2026SaveLearn
Estimating the disjoining pressure of liquid nanofilms from molecular dynamics simulations via implicit treatment of the bulk liquid phaseThe commonly adopted constant bulk liquid density approximation for estimating disjoining pressure in liquid nanofilms, although justified by the low compressibility of liquids, can introduce…Jianzhou Wang, Zufeng Zuo, Denvid Lau et al.·Jul 21, 2026SaveLearn
Diagrammatic Monte Carlo for positron-molecule many-body theoryA diagrammatic Monte Carlo evaluation of the ladder series contributions to the correlation potential (self energy) of a positron in the field of a molecule is presented. The GW@TDHF,…T. A. Scott, S. K. Gregg, D. G. Green·Jul 21, 2026SaveLearn
On the effective rank of canonical polyadic decomposition of electron repulsion integralsIn this paper, we study the effective rank of the canonical polyadic decomposition applied to the electron repulsion integrals, ubiquitous in quantum chemistry. We demonstrate, both mathematically…Aleksandra Oszmian, Michał Lesiuk·Jul 21, 2026SaveLearn
Capturing electron correlation at mean-field cost: Assessment of i-DMFT and the underlying correlation conjectureAccurately treating strong electron correlation in quantum chemistry typically requires multireference wave-function methods with steep computational scaling. The recently proposed i-DMFT method…Paul G. Graf, Florian Matz, Lexin Ding et al.·Jul 21, 2026SaveLearn
Impact of scissors-correction schemes on first-principles calculations of second-harmonic generation in ultraviolet nonlinear-optical crystalsIn this work, we assess two widely used scissors-correction schemes for first-principles calculations of second-harmonic generation in representative borate and phosphate ultraviolet…YingXing Cheng, Congwei Xie, Zhihua Yang et al.·Jul 21, 2026SaveLearn
Ab-initio simulation of excited-state potential energy surfaces with transferable deep quantum Monte CarloThe accurate quantum chemical calculation of excited states is a challenging task, often requiring computationally demanding methods. When entire ground and excited potential energy surfaces (PESs)…Zeno Schätzle, P. Bernát Szabó, Alice Cuzzocrea et al.·Jul 21, 2026SaveLearn
Multichannel Quantum Defect Theory with Numerical Reference Functions: Applications to Cold Atomic CollisionsWe develop a method for calculating multichannel wavefunctions in the spirit of quantum defect theory, based on numerically calculated reference functions. We benchmark the method by calculating cold…Dibyendu Sardar, Arpita Rakshit, Somnath Naskar et al.·Jul 21, 2026SaveLearn
BCover: An Electronic Structure-Based Scoring Suite for Reaction-Aware Covalent DockingCovalent virtual screening requires ranking compounds according to both noncovalent recognition and their ability to adopt a reaction-competent geometry with an appropriately reactive warhead. Here,…Emil Zak, Michał Szczepanik·Jul 20, 2026SaveLearn
RuNNer 2.0: A Software Suite for High-Dimensional Neural Network PotentialsWe present RuNNer 2.0, the "Ruhr University Neural Network energy representation", a highly optimized software suite for training and evaluating high-dimensional neural network potentials…Alexander L. M. Knoll, Moritz R. Schäfer, K. Nikolas Lausch et al.·Jul 20, 2026SaveLearn