Cost-Efficient High-Resolution Linear Absorption Spectra Through Extrapolating the Dipole Moment from Real-Time Time-Dependent Electronic-Structure TheoryWe present a novel function fitting method for approximating the propagation of the time-dependent electric dipole moment from real-time electronic structure calculations. Real-time calculations of…Eirill Hauge, Håkon Emil Kristiansen, Lukas Konecny et al.·Jul 4, 2023SaveLearn
Vibronic fine structure in the nitrogen 1s photoelectron spectra from Franck-Condon simulations II: IndolesThe vibronic coupling effect in nitrogen 1s X-ray photoelectron spectra (XPS) was systematically studied for a family of 17 bicyclic indole molecules by combining Franck-Condon simulations (including…Minrui Wei, Lu Zhang, Guangjun Tian et al.·Jul 4, 2023SaveLearn
The performance of approximate equation of motion coupled cluster for valence and core states of heavy element systemsThe equation of motion coupled cluster singles and doubles model (EOM-CCSD) is an accurate, black-box correlated electronic structure approach to investigate electronically excited states and…Loïc Halbert, Andre Severo Pereira Gomes·Jul 3, 2023SaveLearn
Variational augmentation of Gaussian continuum basis sets for calculating atomic higher harmonic generation spectraWe present a variational augmentation procedure to optimize the exponents of Gaussian continuum basis sets for simulating strong-field laser ionization phenomena such as higher harmonic generation…Sai Vijay Bhaskar Mocherla, Raghunathan Ramakrishnan·Jul 3, 2023SaveLearn
Economical Quasi-Newton Self Consistent Field SolverWe present an efficient quasi-Newton orbital solver optimized to reduce the number of gradient (Fock matrix) evaluations. The solver optimizes orthogonal orbitals by sequences of unitary rotations…Samuel A. Slattery, Kshitijkumar Surjuse, Edward F. Valeev·Jul 2, 2023SaveLearn
Corrected Density Functional Theory and the Random Phase Approximation: Improved Accuracy at Little Extra CostWe recently introduced an efficient methodology to perform density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) calculations and an extension to it we called "corrected" HF DFT…Daniel Graf, Alex J. W. Thom·Jul 1, 2023SaveLearn
Band gaps of long-period polytypes of IV, IV-IV, and III-V semiconductors estimated with an Ising-type additivity modelWe apply an Ising-type model to estimate the band gaps of the polytypes of group IV elements (C, Si, and Ge) and binary compounds of groups: IV-IV (SiC, GeC, and GeSi), and III-V (nitride, phosphide,…Raghunathan Ramakrishnan, Shruti Jain·Jun 30, 2023SaveLearn
Isotope effects in the electronic spectra of ammonia from ab initio semiclassical dynamicsDespite its simplicity, the single-trajectory thawed Gaussian approximation has proven useful for calculating vibrationally resolved electronic spectra of molecules with weakly anharmonic potential…Ēriks Klētnieks, Yannick Calvino Alonso, Jiří J. L. Vaníček·Jun 30, 2023SaveLearn
Variational principle to regularize machine-learned density functionals: the non-interacting kinetic-energy functionalPractical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy of the electrons…P. del Mazo-Sevillano, J. Hermann·Jun 30, 2023SaveLearn
The 103Rh NMR Spectroscopy and Relaxometry of the Rhodium Formate Paddlewheel ComplexThe NMR spectroscopy of spin-1/2 nuclei with low gyromagnetic ratio is challenging, due to the low NMR signal strength. Methodology for the rapid acquisition of 103Rh NMR parameters is…Harry Harbor Collins, Mohamed Sabba, Gamal Moustafa et al.·Jun 30, 2023SaveLearn
Magneto-Optical Imaging of Magnetic-Domain Pinning Induced by Chiral MoleculesChiral molecules have the potential for creating new magnetic devices by locally manipulating the magnetic properties of metallic surfaces. When chiral polypeptides chemisorb onto ferromagnets they…Yael Kapon, Fabian Kammerbauer, Shira Yochelis et al.·Jun 29, 2023SaveLearn
Effect of Background Signal on Momentum ImagingThe velocity Slice Imaging technique has revolutionised electron molecule interaction studies. Multiple electrostatic lens assemblies are often used in spectrometers for resolving low kinetic energy…Sukanta Das, Suvasis Swain, Krishnendu Gope et al.·Jun 29, 2023SaveLearn
Alchemical diastereomers from antisymmetric alchemical perturbationsThe energy difference between two iso-electronic systems can be accurately approximated by the alchemical first order Hellmann-Feynmann derivative for the averaged Hamiltonian. This approximation is…O. Anatole von Lilienfeld, Giorgio Domenichini·Jun 28, 2023SaveLearn
Which Algorithm Best Propagates the Meyer-Miller-Stock-Thoss Mapping Hamiltonian for Non-Adiabatic Dynamics?A common strategy to simulate mixed quantum-classical dynamics is by propagating classical trajectories with mapping variables, often using the Meyer-Miller-Stock-Thoss (MMST) Hamiltonian or the…Lauren E. Cook, Johan E. Runeson, Jeremy O. Richardson et al.·Jun 28, 2023SaveLearn
Electro-Chemo-Mechanical Model for Polymer ElectrolytesPolymer electrolytes (PEs) are promising candidates for use in next-generation high-voltage batteries, as they possess advantageous elastic and electrochemical properties. However, PEs still suffer…Daniel O. Möhrle, Max Schammer, Katharina Becker-Steinberger et al.·Jun 28, 2023SaveLearn
A comparative study of the correlation between the structure and the dynamics for systems interacting via attractive and repulsive potentialsWe present the study of the structure-dynamics correlation for systems interacting via attractive Lennard- Jones and its repulsive counterpart, the WCA potentials. The structural order parameter…Mohit Sharma, Manoj Kumar Nandi, Sarika Maitra Bhattacharyya·Jun 28, 2023SaveLearn
Low-scaling GW algorithm applied to twisted transition-metal dichalcogenide heterobilayersThe GW method is widely used for calculating the electronic band structure of materials. The high computational cost of GW algorithms prohibits their application to many systems of interest. We…Maximilian Graml, Klaus Zollner, Daniel Hernangómez-Pérez et al.·Jun 28, 2023SaveLearn
A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and MoleculesThe nature of an atom in a bonded structure -- such as in molecules, in nanoparticles or solids, at surfaces or interfaces -- depends on its local atomic environment. In atomic-scale modeling and…King Chun Lai, Sebastian Matera, Christoph Scheurer et al.·Jun 28, 2023SaveLearn
Robustness of Local Predictions in Atomistic Machine Learning ModelsMachine learning (ML) models for molecules and materials commonly rely on a decomposition of the global target quantity into local, atom-centered contributions. This approach is convenient from a…Sanggyu Chong, Federico Grasselli, Chiheb Ben Mahmoud et al.·Jun 27, 2023SaveLearn
Chemical bond analysis for the entire periodic table: Energy Decomposition and Natural Orbitals for Chemical Valence in the Four-Component Relativistic FrameworkChemical bonding is a ubiquitous concept in chemistry and it provides a common basis for experimental and theoretical chemists to explain and predict the structure, stability and reactivity of…Diego Sorbelli, Paola Belanzoni, Loriano Storchi et al.·Jun 27, 2023SaveLearn
Scalable Quantum Monte Carlo with Direct-Product Trial Wave FunctionsThe computational demand posed by applying multi-Slater determinant trials in phaseless auxiliary-field quantum Monte Carlo methods (MSD-AFQMC) is particularly significant for molecules exhibiting…Hung Q. Pham, Runsheng Ouyang, Dingshun Lv·Jun 27, 2023SaveLearn
Net electrophilicity as computational route for the choice of favorable ionic liquids in nanoparticle productionIn the last years, the potential of using ionic liquids (IL)s as an environment for nanoparticle (NP) synthesis has been demonstrated and in particular, triggering NP formation in ILs by electron…Marta Bon, Debora Keller, Rolf Erni et al.·Jun 26, 2023SaveLearn
A New View on Density Corrected DFT: Can One Get a Better Answer for a Good Reason?Despite its widespread use, density functional theory (DFT) has several notable areas of failure; perhaps the most well-studied of these failures is self-interaction error (SIE). Density corrected…Devin J. Hernandez, Adam Rettig, Martin Head-Gordon·Jun 26, 2023SaveLearn
Nanoextraction from a flow of a highly diluted solution for much-improved sensitivity in offline chemical detection and quantificationPreconcentration of the target compound is a critical step that ensures the accuracy of the subsequent chemical analysis. In this work, we present a straightforward yet effective liquid-liquid…Hongyan Wu, Quynh Nhu Le, Binglin Zeng et al.·Jun 26, 2023SaveLearn
DeePKS Model for Halide Perovskites with the Accuracy of Hybrid FunctionalAccurate prediction for the electronic structure properties of halide perovskites plays a significant role in the design of highly efficient and stable solar cells. While density functional theory…Qi Ou, Ping Tuo, Wenfei Li et al.·Jun 26, 2023SaveLearn