Analytical Nuclear Gradients for State-Averaged Configuration Interaction Singles Variants: Application to Conical IntersectionsWe derive analytical nuclear gradients for state-averaged orbital-optimized configuration interaction singles (SACIS) and its spin-projected extension (SAECIS), enabling efficient geometry…Takashi Tsuchimochi·Feb 17, 2026SaveLearn
High-throughput screening and mechanistic insights into solid acid proton conductorsProton-conducting solid acids could enable water-free operation of high-temperature fuel cells. However, systematic materials screening has, hitherto, been computationally prohibitive. Here, we…Jonas Hänseroth, Max Großmann, Malte Grunert et al.·Feb 16, 2026SaveLearn
A CPD-enabled low-scaling environment solver in a coupled cluster based static quantum embedding theoryWe incorporate a canonical polyadic decomposition (CPD) based low-level solver as a means to accelerate the environment-level solver for the recently developed MPCC embedding framework. Using CPD, we…Karl Pierce, Muhammad Talha Aziz, Avijit Shee et al.·Feb 16, 2026SaveLearn
Potential Energy Curves of Hydrogenic Halides HX(F,Cl,Br) and i-DMFT MethodA comparison of the ab initio calculations using the i-DMFT Method by Di Liu et al. (2025) with benchmark potential curves for three HX(F,Cl,Br) halides shows their inaccuracy in the domain…H Olivares Pilon, A V Turbiner·Feb 16, 2026SaveLearn
Scaling Transferable Coarse-graining with Mean Force MatchingCoarse-grained molecular dynamics often sacrifices accuracy and transferability for computational efficiency, but the use of machine learned potentials is helping coarse-grained models attain…Abigail Park, Shriram Chennakesavalu, Grant M. Rotskoff·Feb 16, 2026SaveLearn
HBAT 2: A Python Package to Analyse Hydrogen Bonds and Other Non-covalent Interactions in Macromolecular StructuresHydrogen bonds and other non-covalent interactions play a crucial role in maintaining the structural integrity and functionality of biological macromolecules such as proteins and nucleic acids.…Abhishek Tiwari·Feb 16, 2026SaveLearn
Neural Network Based Molecular Structure Retrieval from Coulomb Explosion Imaging DataDetermining the structure and following the structural evolution of molecules undergoing chemical reactions is one of the key goals of ultrafast molecular physics and chemistry. Recently, Coulomb…Amirhossein Ghanaatian, Aravinth K. Ravi, Joshua Stallbaumer et al.·Feb 15, 2026SaveLearn
An accurate theoretical framework for the optical and electronic properties of paracyclophanesAromatic π-stacking interactions play an important role in both natural and artificial systems, influencing processes such as charge separation in photosynthesis and charge transport in organic…Vladislav Slama, Camila Negrete-Vergara, Elnaz Zyaee et al.·Feb 15, 2026SaveLearn
Monomeric machine learning potential for general covalent molecules: linear alkanes as an exampleMachine-learning potentials (MLPs) have become important tools for modern molecular simulations. However, developing models that simultaneously achieve high accuracy and high computational efficiency…Xinze Li, Ruitao Ma, Chen Qu et al.·Feb 15, 2026SaveLearn
Spin-orbital entanglement in Cr3+-doped glassesA framework for reconstructing the one-electron spinors, 7 and 8, of Cr3+ ions embedded in glasses from optical measurements has been developed. These spinors provide the…J. S. Robles-Páez, A. T. Carreño-Santos, V. García-Rojas et al.·Feb 14, 2026SaveLearn
fix pimd/langevin: An Efficient Implementation of Path Integral Molecular Dynamics in LAMMPSPath integral molecular dynamics (PIMD), which maps a quantum particle onto a fictitious classical system of ring polymers and propagates the "beads" of this extended classical system using molecular…Yifan Li, Axel Gomez, Kehan Cai et al.·Feb 14, 2026SaveLearn
Capacity gain in Li-ion cells with silicon-containing electrodesSilicon-containing lithium-ion batteries can exhibit capacity gain early in life, which makes forecasting future cell behavior difficult. We have observed these anomalous trends even in conditions…Marco-Tulio F. Rodrigues, Charles McDaniel, Stephen E. Trask et al.·Feb 13, 2026SaveLearn
Nuclear gradients from auxiliary-field quantum Monte Carlo and their application in geometry optimization and transition state searchIn this article, we present a method for computing accurate and scalable nuclear forces within the phaseless auxiliary-field quantum Monte Carlo (AFQMC) framework. Our approach leverages automatic…Jo S. Kurian, Ankit Mahajan, Sandeep Sharma·Feb 13, 2026SaveLearn
Early-warning the compact-to-dendritic transition via spatiotemporal learning of two-dimensional growth imagesTransitions between distinct dynamical regimes are ubiquitous in nonequilibrium systems. As a prototypical example, deposition growth is often accompanied by irreversible morphological instabilities.…Hyunjun Jang, Chung Bin Park, Jeonghoon Kim et al.·Feb 13, 2026SaveLearn
Neural Quantum States Based on Selected ConfigurationsNeural quantum states (NQS) provide a flexible and highly expressive parameterization of wave functions for strongly correlated problems in quantum chemistry. Despite rapid advances in network…Marco Julian Solanki, Lexin Ding, Markus Reiher·Feb 13, 2026SaveLearn
UBio-MolFM: A Universal Molecular Foundation Model for Bio-SystemsAll-atom molecular simulation serves as a quintessential ``computational microscope'' for understanding the machinery of life, yet it remains fundamentally limited by the trade-off between…Lin Huang, Arthur Jiang, XiaoLi Liu et al.·Feb 13, 2026SaveLearn
Spectral Homogenization of the Radiative Transfer Equation via Low-Rank Tensor Train DecompositionRadiative transfer in absorbing-scattering media requires solving a transport equation across a spectral domain with 105 - 106 molecular absorption lines. Line-by-line (LBL) computation is…Y. Sungtaek Ju·Feb 12, 2026SaveLearn
Exploitation of complex Abelian point groups in quantum-chemical calculationsQuantum-chemical calculations often make use of point-group theory to exploit molecular symmetry, resulting in a reduction of the computational cost and in insights into the electronic structure.…Marios-Petros Kitsaras, Stella Stopkowicz·Feb 12, 2026SaveLearn
Consistent inclusion of triple substitutions within a coupled cluster based static quantum embedding theoryWe incorporate a solver for the fragment problem with accuracy beyond coupled cluster singles and doubles (CCSD) into the previously proposed static embedding framework, MPCC. To this end, we employ…Avijit Shee, Fabian M. Faulstich, K. Birgitta Whaley et al.·Feb 12, 2026SaveLearn
Harmonic-to-anharmonic thermodynamic integration made simple using REG TIStandard harmonic-to-anharmonic thermodynamic integration (TI) is known to develop a near singularity in the integrand for solids exhibiting diffusive degrees of freedom, such as rotating functional…Venkat Kapil·Feb 12, 2026SaveLearn
A Hardware-Native Realisation of Semi-Empirical Electronic Structure Theory on Field-Programmable Gate ArraysHigh-throughput quantum-chemical calculations underpin modern molecular modelling, materials discovery, and machine-learning workflows, yet even semi-empirical methods become restrictive when many…Xincheng Miao, Roland Mitrić·Feb 12, 2026SaveLearn
Vibrational Quantum-State-Controlled Reactivity in the O2+ + C3H4 ReactionQuantum-state-controlled reactivity is a long-standing goal in the field of physical chemistry. In this work, we explore the vibrational-state-dependent behavior of the ion-molecule reaction between…C. Zagorec-Marks, G. S. Kocheril, T. Kieft et al.·Feb 11, 2026SaveLearn
Initialization with a Fock State Cavity Mode in Real-Time Nuclear--Electronic Orbital Polariton DynamicsMolecular polaritons have drawn great interest in recent years as a possible avenue for providing optical control over chemical dynamics. A central challenge in the field is to identify physical…Millan F. Welman, Sharon Hammes-Schiffer·Feb 11, 2026SaveLearn
Machine learning exploration of binding energy distributions of H2O at astrochemically relevant dust grain surfacesBinding energies (BEs) of adsorbates on interstellar dust grains critically control adsorption, desorption, diffusion, and surface reactivity, and therefore strongly influence astrochemical models of…Anant Vaishnav, Niels M. Mikkelsen, Mie Andersen·Feb 11, 2026SaveLearn
Initial Guesses for Multicomponent Mean-Field Methods: Assessment and New DevelopmentsThe convergence of self-consistent field equations in mean-field nuclear-electronic orbital methods strongly depends on the choice of initial guesses for quantum nuclei. Although several such guesses…Denis G. Artiukhin·Feb 11, 2026SaveLearn