Asparagus: A Toolkit for Autonomous, User-Guided Construction of Machine-Learned Potential Energy SurfacesWith the establishment of machine learning (ML) techniques in the scientific community, the construction of ML potential energy surfaces (ML-PES) has become a standard process in physics and…Kai Töpfer, Luis Itza Vazquez-Salazar, Markus Meuwly·Jul 21, 2024SaveLearn
Potential Distribution Theory of Alchemical TransferWe present an analytical description of the Alchemical Transfer Method (ATM) for molecular binding using the Potential Distribution Theory (PDT) formalism. ATM models the binding free energy by…Solmaz Azimi, Emilio Gallicchio·Jul 20, 2024SaveLearn
Cavity-Born Oppenheimer Approximation for Molecules and Materials via Electric Field ResponseWe present an ab initio method for computing vibro-polariton and phonon-polariton spectra of molecules and solids coupled to the photon modes of optical cavities. We demonstrate that if interactions…John Bonini, Iman Ahmadabadi, Johannes Flick·Jul 19, 2024SaveLearn
Non-adiabatic coupling matrix elements in a magnetic field: geometric gauge dependence and Berry phaseNon-adiabatic coupling matrix elements (NACMEs) are important in quantum chemistry, particularly for molecular dynamics methods such as surface hopping. However, NACMEs are gauge dependent. This…Tanner Culpitt, Erik I. Tellgren, Laurens D. M. Peters et al.·Jul 19, 2024SaveLearn
Fragment quantum embedding using the Householder transformation: a multi-state extension based on ensemblesIn recent works by Yalouz et al. (J. Chem. Phys. 157, 214112, 2022) and Sekaran et al. (Phys. Rev. B 104, 035121, 2021; Computation 10, 45, 2022), Density Matrix Embedding Theory (DMET) has been…Filip Cernatic, Emmanuel Fromager, Saad Yalouz·Jul 19, 2024SaveLearn
Complete retrieval of attosecond photoelectron dynamics from partially-coherent states in entangled photoemissionWe show that the complete photoemission dynamics in situations of electron-ion entanglement can be retrieved from photoelectron spectral measurements without information on the ion. To this end, we…Morgan Berkane, Richard Taïeb, Gabriel Granveau et al.·Jul 19, 2024SaveLearn
On the microscopic structure of neat linear alkylamine liquids: an x-ray scattering and computer simulation studyAmbient condition linear amines, from propylamine up to nonylamine, are studied by x-ray scattering and Molecular Dynamics simulations of various force field models. The major finding is that the…Martina Požar, Lena Friedrich, Tristan Millet et al.·Jul 19, 2024SaveLearn
Accelerating structure search using atomistic graph-based classifiersWe introduce an atomistic classifier based on a combination of spectral graph theory and a Voronoi tessellation method. This classifier allows for the discrimination between structures from different…Andreas Møller Slavensky, Bjørk Hammer·Jul 18, 2024SaveLearn
A simple approach to rotationally invariant machine learning of avector quantityUnlike with the energy, which is a scalar property, machine learning (ML) predictions of vector or tensor properties poses the additional challenge of achieving proper invariance (covariance) with…Jakub Martinka, Marek Pederzoli, Mario Barbatti et al.·Jul 18, 2024SaveLearn
Reducing Numerical Precision Requirements in Quantum Chemistry CalculationsThe abundant demand for deep learning compute resources has created a renaissance in low precision hardware. Going forward, it will be essential for simulation software to run on this new generation…William Dawson, Katsuhisa Ozaki, Jens Domke et al.·Jul 18, 2024SaveLearn
From 2015 to 2023: How Machine Learning Aids Natural Product AnalysisIn recent years, conventional chemistry techniques have faced significant challenges due to their inherent limitations, struggling to cope with the increasing complexity and volume of data generated…Suwen Shi, Ziwei Huang, Xingxin Gu et al.·Jul 18, 2024SaveLearn
Theoretical study of the influence of the photosynthetic membrane on B800-B850 energy transfer within the peripheral light-harvesting complex LH2Photosynthetic organisms rely on a network of light-harvesting protein-pigment complexes to efficiently absorb sunlight and transfer excitation energy to reaction center proteins for charge…Chawntell Kulkarni, Hallmann Óskar Gestsson, Lorenzo Cupellini et al.·Jul 17, 2024SaveLearn
Periodic Local Coupled-Cluster Theory for Insulators and MetalsWe describe the implementation details of periodic local coupled-cluster theory with single and double excitations (CCSD) and perturbative triple excitations [CCSD(T)] using local natural orbitals…Hong-Zhou Ye, Timothy C. Berkelbach·Jul 15, 2024SaveLearn
Insights into the Mechanism, Selectivity, and Substituent Effects in the Diels-Alder Reaction of Azatrienes with Electron-rich Dienophiles: An MEDT StudyThe reactivity and mechanistic intricacies of azatrienes in Diels-Alder reactions have been relatively unexplored despite their intriguing potential applications. In this study, we employ Molecular…Amine Rafik, Abdeljabbar Jaddi Mohammed Salah, Najia Komiha et al.·Jul 15, 2024SaveLearn
Exciting DeePMD: Learning excited state energies, forces, and non-adiabatic couplingsWe extend the DeePMD neural network architecture to predict electronic structure properties necessary to perform non-adiabatic dynamics simulations. While learning the excited state energies and…Lucien Dupuy, Neepa T. Maitra·Jul 15, 2024SaveLearn
Distinguishing Inner and Outer-Sphere Hot Electron Transfer in Au/p-GaN PhotocathodesExploring nonequilibrium hot carriers from plasmonic metal nanostructures is a dynamic field in optoelectronics, driving photochemical reactions such as solar fuel generation. The hot carrier…Fatemeh Kiani, Alan R. Bowman, Milad Sabzehparvar et al.·Jul 15, 2024SaveLearn
Multi-Objective Optimization and Multi-Criteria Decision-Making Approach to Design Multi-Tubular Packed-Bed Membrane Reactor in Oxidative Dehydrogenation of EthaneEthylene is a crucial chemical in manufacturing numerous consumer products. In recent years, the oxidative dehydrogenation of ethane (ODHE) technique has garnered significant interest as a means for…Seyed Reza Nabavi, Zhiyuan Wang, María Laura Rodríguez·Jul 15, 2024SaveLearn
Unified Implementation of Relativistic Wave Function Methods: 4C-iCIPT2 as a ShowcaseIn parallel to the unified construction of relativistic Hamiltonians based solely on physical arguments [J. Chem. Phys. 160, 084111 (2024)], a unified implementation of relativistic wave function…Ning Zhang, Wenjian Liu·Jul 15, 2024SaveLearn
Two-electron two-nucleus effective Hamiltonian and the spin diffusion barrierDynamic nuclear polarization (DNP) involves a polarization transfer from unpaired electrons to hyperfine coupled nuclei and can increase the sensitivity of nuclear magnetic resonance (NMR) signals by…Gevin von Witte, Sebastian Kozerke, Matthias Ernst·Jul 14, 2024SaveLearn
Atomic Decompositions of Periodic Electronic-Structure SimulationsWe present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is…Luna Zamok, Janus J. Eriksen·Jul 14, 2024SaveLearn
ReactAIvate: A Deep Learning Approach to Predicting Reaction Mechanisms and Unmasking Reactivity HotspotsA chemical reaction mechanism (CRM) is a sequence of molecular-level events involving bond-breaking/forming processes, generating transient intermediates along the reaction pathway as reactants…Ajnabiul Hoque, Manajit Das, Mayank Baranwal et al.·Jul 14, 2024SaveLearn
Selected multi-criteria decision-making methods and their applications to product and system designOptimization has found numerous applications in engineering, particularly since 1960s. Many optimization applications in engineering have more than one objective (or performance criterion). Such…Zhiyuan Wang, Seyed Reza Nabavi, Gade Pandu Rangaiah·Jul 13, 2024SaveLearn
Incorporation of Internal Coordinates Interpolation into the Freezing String MethodWe present an improved method for determining guess structures for transition state searches by incorporating internal coordinates interpolation into the freezing string method (FSM). We test our…Jonah Marks, Joseph Gomes·Jul 13, 2024SaveLearn
Orbital Anatomy of Self-Interaction in Kohn-Sham Density Functional TheorySelf-interaction is a fundamental flaw of practical Kohn-Sham Density Functional Theory (KS DFT) approximations responsible for numerous qualitative and even catastrophic shortcomings. Whereas…Samuel A. Slattery, Edward F. Valeev·Jul 12, 2024SaveLearn
Long-range configuration interaction with an ab initio short-range correction and an asymptotic lower boundShort-range corrections to long-range selected configuration interaction calculations are derived from perturbation theory considerations and applied to harmonium (with two to six electrons for some…Anthony Scemama, Andreas Savin·Jul 12, 2024SaveLearn