Quantum Electron Dynamics in Helium Ion Injection onto Tungsten Surfaces Based on Time-Dependent Density Functional TheoryThe neutralization process of an ion particle on a surface is key issue of the plasma-wall interaction (PWI). We investigated helium (He) ion injection onto a tungsten surface using time-dependent…Atsushi M. Ito, Yuto Toda, Arimichi Takayama·Jul 2, 2024SaveLearn
Memory Kernel Coupling Theory: Obtain Time Correlation Function from Higher-order MomentsDynamical observables can often be described by time correlation functions (TCFs). However, efficiently calculating TCFs for complex quantum systems is a significant challenge, which generally…Wei Liu, Yu Su, Yao Wang et al.·Jul 2, 2024SaveLearn
Machine learning models for atom-diatom reactions across isotopologuesThis work shows that feed-forward neural networks can predict the final ro-vibrational state distributions of inelastic and reactive processes of the reaction of Ca + H2 → CaH + H in…Daniel Julian, Rian Koots, Jesùs Pérez-Ríos·Jul 1, 2024SaveLearn
Understanding Discrepancies of Wavefunction Theories for Large MoleculesQuantum mechanical many-electron calculations can predict properties of atoms, molecules and even complex materials. The employed computational methods play a quintessential role in many…Tobias Schäfer, Andreas Irmler, Alejandro Gallo et al.·Jul 1, 2024SaveLearn
Polaritonic Chemistry using the Density Matrix Renormalization Group MethodThe emerging field of polaritonic chemistry explores the behavior of molecules under strong coupling with cavity modes. Despite recent developments in ab initio polaritonic methods for simulating…Mikuláš Matoušek, Nam Vu, Niranjan Govind et al.·Jul 1, 2024SaveLearn
The role of electronic excited states in the spin-lattice relaxation of spin-1/2 moleculesMagnetic resonance is a prime method for the study of chemical and biological structures and their dynamical processes. The interpretation of these experiments relies on considering the spin of…Lorenzo A. Mariano, Vu Ha Anh Nguyen, Jonatan B. Petersen et al.·Jul 1, 2024SaveLearn
Extending non-adiabatic rate theory to strong electronic couplings in the Marcus inverted regimeElectron transfer reactions play an essential role in many chemical and biological processes. Fermi's Golden rule, which assumes that the coupling between electronic states is small, has formed the…Thomas P Fay·Jul 1, 2024SaveLearn
Millimeter-millimeter-wave double-modulation double-resonance spectroscopyA new millimeter- to millimeter-wave double-modulation double-resonance (MMW-MMW DM-DR) scheme has been applied to record spectra of two astronomically relevant complex organic molecules (COMs),…Oliver Zingsheim, Luis Bonah, Frank Lewen et al.·Jul 1, 2024SaveLearn
Direct Measurement of the Critical Cooling Rate for the Vitrification of WaterThe vitrification of aqueous solutions through rapid cooling is a remarkable achievement that launched the field of cryo-electron microscopy (cryo-EM) and has enabled the cryopreservation of…Nathan J. Mowry, Constantin R. Kruger, Marcel Drabbels et al.·Jul 1, 2024SaveLearn
Room temperature detection of the (H2)2 dimerThe hydrogen dimer, (H2)2, is among the most weakly bound van der Waals complexes and a prototype species for first principles ab initio studies. The detection of the (H2)2 infrared absorption…H. Fleurbaey, S. Kassi, A. Campargue·Jun 30, 2024SaveLearn
Diagrams and symmetry in polaritonic coupled cluster theoryWe present a diagrammatic notation to derive the quantum-electrodynamic coupled cluster (QED-CC) equations needed for the description for polaritonic ground and excited states. Our presented notation…Laurenz Monzel, Stella Stopkowicz·Jun 30, 2024SaveLearn
Deep learning quantum Monte Carlo for solidsDeep learning has deeply changed the paradigms of many research fields. At the heart of chemical and physical sciences is the accurate ab initio calculation of many-body wavefunction, which has…Yubing Qian, Xiang Li, Zhe Li et al.·Jun 30, 2024SaveLearn
Cholesky decomposition in spin-free Dirac-Coulomb coupled-cluster calculationsWe present an implementation for the use of Cholesky decomposition (CD) of two-electron integrals within the spin-free Dirac-Coulomb (SFDC) scheme that enables to perform high-accuracy…Tereza Uhlířová, Davide Cianchino, Tommaso Nottoli et al.·Jun 30, 2024SaveLearn
Direct Observation of Morphological and Chemical Changes During the Oxidation of Model Inorganic Ligand-Capped ParticlesFunctionalization and volatilization are competing reactions during the oxidation of carbonaceous materials and are important processes in many different areas of science and technology. Here we…Maximilian Jaugstetter, Xiao Qi, Emory Chan et al.·Jun 30, 2024SaveLearn
Charge transport in organic semiconductors from the mapping approach to surface hoppingWe describe how to simulate charge diffusion in organic semiconductors using a recently introduced mixed quantum-classical method, the mapping approach to surface hopping (MASH). In contrast to…Johan E. Runeson, Thomas J. G. Drayton, David E. Manolopoulos·Jun 28, 2024SaveLearn
Guest Editorial: Special Topic on Software for Atomistic Machine LearningA survey of the contributions to the Journal of Chemical Physics' Special Topic on Software for Atomistic Machine Learning.Matthias Rupp, Emine Küçükbenli, Gábor Csányi·Jun 28, 2024SaveLearn
Numerical Analysis of the Complete Active-Space Extended Koopmans's TheoremWe investigate the numerical accuracy of the extended Koopmans's theorem (EKT) in reproducing the full configuration interaction (FCI) and complete active-space configuration interaction (CAS-CI)…Reza Hemmati, Mohammad Mostafanejad, J. V. Ortiz·Jun 27, 2024SaveLearn
Machine learning meets mass spectrometry: a focused perspectiveMass spectrometry is a widely used method to study molecules and processes in medicine, life sciences, chemistry, catalysis, and industrial product quality control, among many other applications. One…Daniil A. Boiko, Valentine P. Ananikov·Jun 27, 2024SaveLearn
Chemical Continuous Time Random Walks under Anomalous DiffusionChemical master equation plays an important role to describe the time evolution of homogeneous chemical system. In addition to the reaction process, it is also accompanied by physical diffusion of…Hong Zhang, Guohua Li·Jun 27, 2024SaveLearn
Evolution of Interfacial Hydration Structure Induced by Ion Condensation and Correlation EffectsInterfacial hydration structures are crucial in wide-ranging applications, including battery, colloid, lubrication etc. Multivalent ions like Mg2+ and La3+ show irreplaceable roles in these…Han Li, Zhi Xu, Jiacheng Li et al.·Jun 27, 2024SaveLearn
Particle-Particle Random Phase Approximation for Predicting Correlated Excited States of Point DefectsThe particle-particle random phase approximation (ppRPA) within the hole-hole channel was recently proposed as an efficient tool for computing excitation energies of point defects in solids [J. Phys.…Jiachen Li, Yu Jin, Jincheng Yu et al.·Jun 26, 2024SaveLearn
Alchemical insights into approximately quadratic energies of iso-electronic atomsAccurate quantum mechanics based predictions of property trends are so important for materials design and discovery that even inexpensive approximate methods are valuable. We use the Alchemical…Simon León Krug, O. Anatole von Lilienfeld·Jun 26, 2024SaveLearn
Cavity-modified electronic interactions in molecular ensembles under vibrational strong coupling: Combined insights from cavity Born-Oppenheimer perturbation and ab initio wave function theoriesResonant vibrational strong coupling (VSC) between molecular vibrations and quantized field modes of low-frequency optical cavities constitutes the conceptual cornerstone of vibro-polaritonic…Eric W. Fischer·Jun 26, 2024SaveLearn
Refining Potential Energy Surface through Dynamical Properties via Differentiable Molecular SimulationRecently, machine learning potentials (MLP) largely enhances the reliability of molecular dynamics, but its accuracy is limited by the underlying ab initio methods. A viable approach to…Bin Han, Kuang Yu·Jun 26, 2024SaveLearn
A Pre-trained Deep Potential Model for Sulfide Solid Electrolytes with Broad Coverage and High AccuracySolid electrolytes with fast ion transport are one of the key challenges for solid state lithium metal batteries. To improve ion conductivity, chemical doping has been the most effective strategy,…Ruoyu Wang, Mingyu Guo, Yuxiang Gao et al.·Jun 26, 2024SaveLearn