Post-CCSD(T) corrections to bond distances and vibrational frequencies: the power ofThe importance of post-CCSD(T) corrections as high as CCSDTQ56 for ground-state spectroscopic constants (De, ωe, ωexe, and αe) has been surveyed for a sample of two dozen…Maciej Spiegel, Emmanouil Semidalas, Jan M. L. Martin et al.·Jul 27, 2023SaveLearn
Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer ArchitecturesWe present the development and implementation of the relativistic coupled cluster linear response theory (CC-LR) which allows the determination of molecular properties arising from time-dependent or…Xiang Yuan, Loic Halbert, Johann Pototschnig et al.·Jul 26, 2023SaveLearn
CASSCF response equations revisited: a simple and efficient iterative algorithmWe present an algorithm to solve the CASSCF linear response equations that is both simple and efficient. The algorithm makes use of the well established symmetric and antisymmetric combinations of…Riccardo Alessandro, Ivan Giannì, Federica Pes et al.·Jul 26, 2023SaveLearn
Giant conductance of PSS:PEDOT micro-surfaces induced by microbubble lithographyWe provide direct evidence of the effects of interface engineering of various substrates by Microbubble lithography (MBL). We choose a model organic plastic (or polymer)…Anand Dev Ranjan, Rakesh Sen, Sumeet Kumar et al.·Jul 26, 2023SaveLearn
Franck-Condon Simulation of Vibrationally-Resolved X-ray Spectra for Diatomic Systems: Validation of Harmonic Approximation and Density Functional TheoryUnder the Franck-Condon approximation, we systematically validated the performance of density functional theory (DFT) and the effects of anharmonicity in simulating C/N/O K-edge…Lu Zhang, Minrui Wei, Guoyan Ge et al.·Jul 26, 2023SaveLearn
DeepQMC: an open-source software suite for variational optimization of deep-learning molecular wave functionsComputing accurate yet efficient approximations to the solutions of the electronic Schr\"odinger equation has been a paramount challenge of computational chemistry for decades. Quantum Monte Carlo…Zeno Schätzle, Bernát Szabó, Matĕj Mezera et al.·Jul 26, 2023SaveLearn
Single reference treatment of strongly correlated H4 and H10 isomers with Richardson-Gaudin statesRichardson-Gaudin (RG) states are employed as a variational wavefunction ansatz for strongly correlated isomers of H4 and H10. In each case a single RG state describes the seniority-zero…Paul A. Johnson, A. Eugene DePrince·Jul 25, 2023SaveLearn
Introducing Hybrid Modeling with Time-series-Transformers: A Comparative Study of Series and Parallel Approach in Batch CrystallizationMost existing digital twins rely on data-driven black-box models, predominantly using deep neural recurrent, and convolutional neural networks (DNNs, RNNs, and CNNs) to capture the dynamics of…Niranjan Sitapure, Joseph S Kwon·Jul 25, 2023SaveLearn
Vibronic dynamics in electron continuum -- iterative solversWe present a general two-dimensional model of conical intersection between metastable states that are vibronically coupled not only directly but also indirectly through a virtual electron in the…Martina Ćosićová, Jan Dvořák, Martin Čížek·Jul 25, 2023SaveLearn
The valence and Rydberg states of difluoromethane: A combined experimental vacuum ultraviolet spectrum absorption and theoretical study by ab initio configuration interaction and density functional computationsA new synchrotron study for CH2F2 from has been combined with earlier data. The onset of absorption, band I and also band IV, is resolved into broad vibrational peaks, which contrast with the…Michael H. Palmer, Søren Vrønning Hoffmann, Nykola C. Jones et al.·Jul 25, 2023SaveLearn
Vibrational heat-bath configuration interaction with semistochastic perturbation theory using harmonic oscillator or VSCF modalsVibrational heat-bath configuration interaction (VHCI) -- a selected configuration interaction technique for vibrational structure theory -- has recently been developed in two independent works [J.…Henry K. Tran, Timothy C. Berkelbach·Jul 25, 2023SaveLearn
Unraveling Quantum Coherences Mediating Primary Charge Transfer Processes in Photosystem II Reaction CenterPhotosystem II (PSII) reaction center is a unique protein-chromophore complex that is capable of efficiently separating electronic charges across the membrane after photoexcitation. In the PSII…Ajay Jha, Pan-Pan Zhang, Vandana Tiwari et al.·Jul 24, 2023SaveLearn
The ro-vibrational 2 mode spectrum of methane investigated by ultrabroadband coherent Raman spectroscopyWe present the first experimental application of coherent Raman spectroscopy (CRS) on the ro-vibrational 2 mode spectrum of methane (CH4). Ultrabroadband femtosecond/picosecond (fs/ps) CRS…Francesco Mazza, Ona Thornquist, Leonardo Castellanos et al.·Jul 24, 2023SaveLearn
Molecular dynamics-driven global tetra-atomic potential energy surfaces: Application to the AlF dimerIn this work, we present a general machine learning approach for full-dimensional potential energy surfaces for tetra-atomic systems. Our method employs an active learning scheme trained on ab…Xiangyue Liu, Weiqi Wang, Jesús Pérez-Ríos·Jul 23, 2023SaveLearn
Accelerating Kinetics with Time-reversal Path SamplingIn comparison to numerous enhanced sampling methods for equilbrium thermodynamics, accelerating simulations for kinetics and nonequilibrium statistics are relatively rare and less effective. Here we…Zhirong Liu·Jul 23, 2023SaveLearn
Non-destructive inelastic recoil spectroscopy of a single molecular ion: a versatile tool toward precision action spectroscopyWe demonstrate a novel single molecule technique that is compatible with high precision measurements and obtain the spectrum of two molecular ion species. While the current result yields modest…Aaron Calvin, Scott Eierman, Zeyun Peng et al.·Jul 22, 2023SaveLearn
Charge Transfer via Temporary Bonds in C60 + C60+ Molecular CollisionsWe present a theoretical description of resonant charge transfer in collisions of nano-particles, specifically for C60 + C60+ collisions. We predict that transient bonds between colliding…Jonathan Smucker, John A. Montgomery, Mitchell Bredice et al.·Jul 21, 2023SaveLearn
A versatile platform for gas-phase molecular polaritonicsStrong cavity coupling of gas-phase molecules will enable studies of benchmark chemical processes under strong light-matter interactions with a high level of experimental control and no solvent…Adam D. Wright, Jane C. Nelson, Marissa L. Weichman·Jul 21, 2023SaveLearn
Grand-canonical molecular dynamics simulations powered by a hybrid 4D nonequilibrium MD/MC method: Implementation in LAMMPS and applications to electrolyte solutionsMolecular simulations in an open environment, involving ion exchange, are necessary to study various systems, from biosystems to confined electrolytes. However, grand-canonical simulations are often…Jeongmi Kim, Luc Belloni, Benjamin Rotenberg·Jul 21, 2023SaveLearn
Molecular free energies, rates, and mechanisms from data-efficient path sampling simulationsMolecular dynamics is a powerful tool for studying the thermodynamics and kinetics of complex molecular events. However, these simulations can rarely sample the required time scales in practice.…Gianmarco Lazzeri, Hendrik Jung, Peter G. Bolhuis et al.·Jul 20, 2023SaveLearn
ReaxFF Simulations of Self-Assembled Monolayers On Silver Surfaces and NanocrystalsThe self-assembled monolayers of alkane thiolates on Ag (111) surfaces and nanoparticles are studied using molecular dynamics. Reactive force fields allow simulations of very large systems such as…Adam Lahouari, Jean-Philip Piquemal, Johannes Richardi·Jul 20, 2023SaveLearn
DC-DFT for Open Shells: How to Deal with Spin ContaminationDensity functional theory (DFT) is widely used to predict chemical properties, but its accuracy is limited by functional approximations and their approximate self-consistent densities.…Hayoung Yu, Suhwan Song, Seungsoo Nam et al.·Jul 20, 2023SaveLearn
Massively parallel quantum chemistry: PFAS on over 1 million cloud vCPUsAccurate solutions to the electronic Schr\"odinger equation can provide valuable insight for electron interactions within molecular systems, accelerating the molecular design and discovery processes…Alan E. Rask, Lee Huntington, SungYeon Kim et al.·Jul 20, 2023SaveLearn
A Theoretical Investigation of the Grand- and the Canonical Potential Energy Surface: The Interplay between Electronic and Geometric Response at Electrified InterfacesHow does an electrochemical interface respond to changes in the electrode potential? How does the response affect the key properties of the system - energetics, excess charge, capacitance? Essential…Simeon D. Beinlich, Georg Kastlunger, Karsten Reuter et al.·Jul 19, 2023SaveLearn
Greater Transferability and Accuracy of Norm-conserving Pseudopotentials using Nonlinear Core CorrectionsWe present an investigation into the transferability of pseudopotentials (PPs) with a nonlinear core correction (NLCC) using the Goedecker, Teter, and Hutter (GTH) protocol across a range of pure…Wan-Lu Li, Kaixuan Chen, Elliot Rossomme et al.·Jul 19, 2023SaveLearn