Ultrafast Molecular Frame Quantum TomographyWe develop and experimentally demonstrate a methodology for a full molecular frame quantum tomography (MFQT) of dynamical polyatomic systems. We exemplify this approach through the complete…Luna Morrigan, Simon P. Neville, Margaret Gregory et al.·Mar 6, 2023SaveLearn
Spin-Polarized Extended Lagrangian Born-Oppenheimer Molecular DynamicsWe present a generalization of Extended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. vol. 100, 123004 (2008); Eur. Phys. J. B vol. 94, 164 (2021)] that also includes the…Yu Zhang, Marc J. Cawkwell, Christian F. A. Negre et al.·Mar 6, 2023SaveLearn
Computational study of optical absorption spectra of helicenes as applied to strain sensingHelicenes, a class of organic molecules consisting of ortho-fused benzene rings in a spring-like configuration have found several interesting applications in nonlinear optical materials and…Veera Sundararaghavan, Vikas Varshney, Davide Simone·Mar 6, 2023SaveLearn
Algebraic Diagrammatic Construction Theory for Simulating Charged Excited States and Photoelectron SpectraCharged excitations are electronic transitions that involve a change in the total charge of a molecule or material. Understanding the properties and reactivity of charged species requires insights…Samragni Banerjee, Alexander Yu. Sokolov·Mar 6, 2023SaveLearn
Bi-orthonormal orbital optimization with a cheap core-electron free three-body correlation factor for Quantum Monte Carlo and TranscorrelationWe introduce a novel three-body correlation factor that is designed to vanish in the core region around each nucleus and approach a universal two-body correlation factor for valence electrons. The…Abdallah Ammar, Anthony Scemama, Emmanuel Giner·Mar 4, 2023SaveLearn
Generalization of the tensor product selected CI method for molecular excited statesIn a recent paper [JCTC, 2020, 16, 6098], we introduced a new approach for accurately approximating full CI ground states in large electronic active-spaces, called Tensor Product Selected CI (TPSCI).…Nicole M. Braunscheidel, Vibin Abraham, Nicholas J. Mayhall·Mar 3, 2023SaveLearn
Universal behavior in complex-mediated reactions: Dynamics of S(1D)+ o-D2 --> D + SD at low collision energiesReactive and elastic cross-sections, and rate coefficients, have been calculated for the S(1D)+ D2 (v=0, j=0) reaction using a modified hyperspherical quantum reactive scattering method. The…Manuel Lara, P. G. Jambrina, F. J. Aoiz·Mar 3, 2023SaveLearn
On the challenge of obtaining an accurate solvation energy estimate in simulations of electrocatalysisThe effect of solvent on the free energy of reaction intermediates adsorbed on electrocatalyst surfaces can significantly change the thermochemical overpotential, but accurate calculations of this…Björn Kirchhoff, Elvar Örn Jónsson, Timo Jacob et al.·Mar 3, 2023SaveLearn
Short-time particle motion in one and two-dimensional lattices with site disorderLike a free particle, the initial growth of a broad (relative to lattice spacing) wavepacket placed on an ordered lattice is slow (zero initial slope) and becomes linear in t at long time. On a…Bingyu Cui, Maxim Sukharev, Abraham Nitzan·Mar 3, 2023SaveLearn
Vibrational, non-adiabatic and isotopic effects in the dynamics of the H2 + H2+ → H3+ + H reaction: application to plasma modelingThe title reaction is studied using a quasi-classical trajectory method for collision energies between 0.1 meV and 10 eV, considering the vibrational excitation of H2+ reactant. A new potential…P. del Mazo-Sevillano, D. Félix-González, A. Aguado et al.·Mar 3, 2023SaveLearn
The difference between molecules and materials: Reassessing the role of exact conditions in density functional theoryExact conditions have long been used to guide the construction of density functional approximations. But hundreds of empirical-based approximations tailored for chemistry are in use, many of which…Ryan Pederson, Kieron Burke·Mar 3, 2023SaveLearn
Deep Learning Collective Variables from Transition Path EnsembleThe study of the rare transitions that take place between long lived metastable states is a major challenge in molecular dynamics simulations. Many of the methods suggested to address this problem…Dhiman Ray, Enrico Trizio, Michele Parrinello·Mar 2, 2023SaveLearn
Energy-Conserving Coupled Trajectory Mixed Quantum Classical DynamicsThe coupled-trajectory mixed quantum classical method (CTMQC), derived from the exact factorization approach, has successfully predicted photo-chemical dynamics in a number of interesting molecules,…Evaristo Villaseco Arribas, Neepa T. Maitra·Mar 2, 2023SaveLearn
The structure of the density-potential mapping. Part II: Including magnetic fieldsThe Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body…Markus Penz, Erik I. Tellgren, Mihály A. Csirik et al.·Mar 2, 2023SaveLearn
Energy-Based Clustering: Fast and Robust Clustering of Data with Known Likelihood FunctionsClustering has become an indispensable tool in the presence of increasingly large and complex data sets. Most clustering algorithms depend, either explicitly or implicitly, on the sampled density.…Moritz Thürlemann, Sereina Riniker·Mar 2, 2023SaveLearn
Size-dependent lattice symmetry breaking determines the exciton fine structure of perovskite nanocrystalsThe ordering of optically bright and dark excitonic states in lead-halide perovskite nanocrystals has been a matter of some debate. It has been proposed that the unusually short radiative lifetimes…Daniel Weinberg, Yoonjae Park, David T. Limmer et al.·Mar 1, 2023SaveLearn
Nonlocal Machine-Learned Exchange Functional for Molecules and SolidsThe design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by…Kyle Bystrom, Boris Kozinsky·Mar 1, 2023SaveLearn
Mass-selected Ion-molecule Cluster Beam Apparatus for Ultrafast Photofragmentation StudiesWe describe an apparatus to study the fragmentation of ion-molecule clusters triggered by laser excitation and transfer of an electron from the iodide to the neutral molecule. The apparatus comprises…Xiaojun Wang, Mahmudul Hasan, Lin Fan et al.·Mar 1, 2023SaveLearn
MLQD: A package for machine learning-based quantum dissipative dynamicsMachine learning has emerged as a promising paradigm to study the quantum dissipative dynamics of open quantum systems. To facilitate the use of our recently published ML-based approaches for quantum…Arif Ullah, Pavlo O. Dral·Mar 1, 2023SaveLearn
Ab Initio Investigation of Intramolecular Charge Transfer States in DMABN by Calculation of Excited State X-ray Absorption SpectraDual fluorescence in 4-(dimethylamino)benzonitrile (DMABN) and its derivatives in polar solvents has been studied extensively for the past several decades. An intramolecular charge transfer (ICT)…Avdhoot Datar, Saisrinivas Gudivada, Devin A. Matthews·Feb 28, 2023SaveLearn
Key Parameters in Determining the Reactivity of Lithium Metal BatteryLithium (Li) metal anodes are essential for developing next-generation high-energy-density batteries. Numerous concerns on the potential safety hazards of the Li metal have been brought up before its…Bingyu Lu, Diyi Cheng, Bhagath Sreenarayanan et al.·Feb 28, 2023SaveLearn
Variational deep learning of equilibrium transition path ensemblesWe present a time dependent variational method to learn the mechanisms of equilibrium reactive processes and efficiently evaluate their rates within a transition path ensemble. This approach builds…Aditya N. Singh, David T. Limmer·Feb 28, 2023SaveLearn
TREXIO: A File Format and Library for Quantum ChemistryTREXIO is an open-source file format and library developed for the storage and manipulation of data produced by quantum chemistry calculations. It is designed with the goal of providing a reliable…Evgeny Posenitskiy, Vijay Gopal Chilkuri, Abdallah Ammar et al.·Feb 28, 2023SaveLearn
Completeness of Atomic Structure RepresentationsIn this paper, we address the challenge of obtaining a comprehensive and symmetric representation of point particle groups, such as atoms in a molecule, which is crucial in physics and theoretical…Jigyasa Nigam, Sergey N. Pozdnyakov, Kevin K. Huguenin-Dumittan et al.·Feb 28, 2023SaveLearn
Nonlinear electronic stopping of negatively-charged particles in liquid waterWe present real-time time-dependent density-functional-theory calculations of the electronic stopping power for negative and positive projectiles (electrons, protons, antiprotons and muons) moving…Natalia E. Koval, Fabiana Da Pieve, Bin Gu et al.·Feb 28, 2023SaveLearn