Multi-reference GW approximation for strongly correlated moleculesThe GW approximation is a cornerstone of many-body perturbation theory for computing single-particle excitations, yet it fundamentally breaks down in strongly correlated systems where the…Yuqi Wang, Wei-Hai Fang, Zhendong Li·Apr 17, 2026SaveLearn
Reweighting Estimators for Density Response in Path Integral Monte Carlo: Applications to linear, nonlinear and cross-species density responseWe present density response estimators for Monte Carlo simulations that are based on a reweighting procedure, where the samples of an unperturbed system are used to estimate the properties of a…Pontus Svensson, Thomas Chuna, Jan Vorberger et al.·Apr 17, 2026SaveLearn
Host-guest co-amorphous structure revealed by the suppression of the first sharp diffraction peak in isotactic poly(4-methyl-1-pentene)While host-guest co-crystals are well established, and co-amorphous solids are recognized in materials science, the concept of a host-guest co-amorphous structure remains largely unexplored. A…Tomoki Ogihara, Yusuke Hiejima, Ayano Chiba·Apr 17, 2026SaveLearn
Linear and nonlinear vibrational excitation driven by molecular polaritonsFollowing our recent numerical study [arXiv:2601.16299 (2026)], we investigate vibrational excitation induced by transient optical driving in molecular ensembles strongly coupled to a cavity mode…Wenxiang Ying, Carlos M. Bustamante, Franco P. Bonafé et al.·Apr 17, 2026SaveLearn
Molecular Dynamics Force Field Genetic Optimization for Tri-n-butyl Phosphate LiquidAn iterative optimization algorithm with MD simulations in the loop is developed and applied to optimize Lennard-Jones (LJ) parameters specific for liquid tri-n-butyl phosphate (TBP). The…Faranak Hatami, Valmor F. de Almeida·Apr 16, 2026SaveLearn
Toward Accurate RIXS Spectra at Heavy Element Edges: A Relativistic Four-Component and Exact Two-Component TDDFT ApproachWe present a relativistic time-dependent density functional theory (TDDFT) approach for the simulation of resonant inelastic X-ray scattering (RIXS) spectra, based on both a full four-component (4c)…Lukas Konecny, Muhammed A. Dada, Daniel R. Nascimento et al.·Apr 16, 2026SaveLearn
Frozen density embedding with pCCD electron densitiesThe pair-coupled-cluster doubles (pCCD) method has emerged as a viable approach for quantum-chemical studies of strongly correlated systems. Despite its lower formal scaling (O(N4)) compared to…Rahul Chakraborty, Paweł Tecmer·Apr 16, 2026SaveLearn
Interfacial Electric Fields in Water Nanodroplets are Weakly Dependent on Curvature and pHThe origin of enhanced reactivity in aqueous microdroplets remains debated, with interfacial electric fields (IEFs) often invoked as catalytic drivers. Here, we provide a quantum-mechanical,…Gabriele Amante, Fortunata Panzera, Gabriele Centi et al.·Apr 16, 2026SaveLearn
Configuration interaction extension of AGP for incorporating inter-geminal correlationsIn this paper, we develop a class of antisymmetrized geminal power configuration interaction (AGP-CI) wave functions that extend the AGP framework by incorporating inter-geminal correlations through…Airi Kawasaki, Fei Gao, Gustavo E. Scuseria·Apr 15, 2026SaveLearn
Critical point search and linear response theory for computing electronic excitation energies of molecular systems. Part II. CASSCFThe computation of excited states within the Complete Active Space Self-Consistent Field (CASSCF) framework remains a significant challenge in quantum chemistry, both theoretically and…Laura Grazioli, Yukuan Hu, Tommaso Nottoli et al.·Apr 15, 2026SaveLearn
Free energy differences and coexistence of clathrate structures II and H via lattice-switch Monte CarloWe introduce a simulation technique to compute the free energy difference between two hydrate structures of different stoichiometry connected to a reservoir of gas molecules at a prescribed pressure.…Olivia S. Moro, Nigel B. Wilding, Vincent Ballenegger·Apr 14, 2026SaveLearn
EOM-fpCCSD: An Accurate Alternative to EOM-CCSD for Doubly Excited and Charge-Transfer StatesWe introduce a new equation-of-motion coupled-cluster method based on a pair coupled-cluster doubles (pCCD) reference, termed frozen-pair EOM-CCSD (EOM-fpCCSD). This approach combines the…Katharina Boguslawski, Paweł Tecmer·Apr 14, 2026SaveLearn
Fidelity of Machine Learned Potentials: Quantitative Assessment for Protonated OxalateThere has been a veritable explosion of methods and software to perform machine-learned regression on datasets of electronic energies and forces to develop high-dimensional machine learned potential…Chen Qu, Paul L. Houston, Qi Yu et al.·Apr 14, 2026SaveLearn
Atomistic Modeling of Methane and Carbon Dioxide Structure I Gas Hydrates Under Pressure: Guest Effects and PropertiesGas hydrates are potential candidates in future energy sources while simultaneously providing structures with extensive applications in carbon capture and storage, gas transport, and important…Samuel Mathews, Xiaodan Zhu, Andr'e Guerra et al.·Apr 14, 2026SaveLearn
Transferable excited-state dynamics enable screening of fluorescent protein chromophoresTransferable excited-state dynamics offer a route to efficient screening of photophysical behavior across molecular systems, but conventional nonadiabatic simulations remain prohibitively expensive.…Rhyan Barrett, Sophia Wesely, Julia Westermayr·Apr 14, 2026SaveLearn
Exact tunneling splittings from path-integral hybrid Monte Carlo with enveloping bridging potentialsA path-integral hybrid Monte Carlo approach with enveloping bridging potentials (PIHMC-EBP) is proposed for calculating numerically exact tunneling splittings in molecular systems. The central idea…Yu-Chen Wang, Jeremy O. Richardson·Apr 14, 2026SaveLearn
Exact tunneling splittings of rotationally excited states from symmetrized path-integral molecular dynamicsWe extend our previous symmetrized path-integral molecular dynamics approach to calculate tunneling splittings of molecules in rotationally excited states. In this new formalism, the system is…Lea Zupan, Yu-Chen Wang, Jeremy O. Richardson·Apr 14, 2026SaveLearn
Velocity Formulations for Hyper-Rayleigh Scattering Optical Activity Spectroscopy: Addressing the Origin-dependence ProblemThe theory of hyper-Rayleigh scattering optical activity (HRS-OA) spectroscopy has previously been described within the length formulation of the pure electric-dipole and mixed…Andrea Bonvicini, Sonia Coriani, Benoît Champagne·Apr 14, 2026SaveLearn
Improving Molecular Force Fields with Minimal Temporal InformationAccurate prediction of energy and forces for 3D molecular systems is one of fundamental challenges at the core of AI for Science applications. Many powerful and data-efficient neural networks predict…Ali Mollahosseini, Mohammed Haroon Dupty, Wee Sun Lee·Apr 14, 2026SaveLearn
Surface Plasmons in the ContinuumThe interest to foster plasmonic applications at energies in the ultra-violet, has escalated research initiatives in clusters of unconventional plasmonic materials like aluminum and indium,for which…Mohit Chaudhary, Hans-Christian Weissker, Daniele Toffoli et al.·Apr 13, 2026SaveLearn
Ensemble density functional theory of excited states: Exact N-centered formalism and practical opportunitiesGround-state electronic structure calculations using Kohn-Sham density functional theory (KS-DFT) offer an unprecedented balance between efficiency and accuracy, now paradigmatic to the fields of…Lucien Dupuy, Toni Chiti, Jérémy Morere et al.·Apr 13, 2026SaveLearn
Comparing and Contrasting Vibrational Wavepacket Dynamics and Impulsive Stimulating Raman Scattering Descriptions of Pump-Probe Spectroscopy: A Theoretical StudyWe simulate a third-order nonlinear signal in a pump-probe spectroscopy from the interference between first- and second-order wavepackets (WPs), as well as from a state-to-state transition for Stokes…Subho Mitra, Arijit K. De·Apr 12, 2026SaveLearn
CovAngelo: A hybrid quantum-classical computing platform for accurate and scalable drug discoveryWe present a computational platform for modeling chemical reactions in complex molecular environments, focused on ligand-protein binding in drug discovery. The platform implements our new…Linn Evenseth, Kamil Galewski, Witold Jarnicki et al.·Apr 12, 2026SaveLearn
Inverse Design of Inorganic Compounds with Generative AIMachine learning is revolutionizing chemistry. Beyond the value of predictive models accelerating virtual screening, generative AI aims at enabling inverse design, reversing the compound-to-property…Hannes Kneiding, Lucía Morán-González, Nishamol Kuriakose et al.·Apr 11, 2026SaveLearn
Limitations of MRSF-TDDFT for Applications in PhotochemistryMixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) has recently emerged as an attractive electronic-structure method for studying photochemical processes, given that it…Jiří Janoš, Andrew J. Orr-Ewing, Basile F. E. Curchod et al.·Apr 10, 2026SaveLearn