Tree tensor network state approach for solving hierarchical equations of motionThe hierarchical equations of motion (HEOM) method is a numerically exact open quantum system dynamics approach. The method is rooted in an exponential expansion of the bath correlation function,…Yaling Ke·Apr 11, 2023SaveLearn
Correlative Imaging of Individual CsPbBr3 Nanocrystals: Role of Isolated Grains in Photoluminescence of Perovskite Polycrystalline Thin FilmsWe report on the optical properties of CsPbBr3 polycrystalline thin film on a single grain level. A sample comprised of isolated nanocrystals (NCs) mimicking the properties of the polycrystalline…Petr Liška, Tomáš Musálek, Tomáš Šamořil et al.·Apr 11, 2023SaveLearn
Sensitivity analysis for ReaxFF reparameterization using the Hilbert-Schmidt independence criterionWe apply a global sensitivity method, the Hilbert-Schmidt independence criterion (HSIC), to the reparameterization of a Zn/S/H ReaxFF force field to identify the most appropriate parameters for…Michael Freitas Gustavo, Matti Hellström, Toon Verstraelen·Apr 11, 2023SaveLearn
Consequences of Utilizing a Redox-Active Polymeric Binder in Li-ion BatteriesDevelopment of new polymeric binders can help enable the use of silicon-rich anodes in Li-ion batteries, by providing stronger adhesion to the active material particles. The compositional features…Sathish Rajendran, Haoyu Liu, Stephen E. Trask et al.·Apr 10, 2023SaveLearn
A simple and efficient route towards improved energetics within the framework of density-corrected density functional theoryThe crucial step in density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) is to decide whether the density produced by the density functional for a specific calculation is erroneous…Daniel Graf, Alex J. W. Thom·Apr 10, 2023SaveLearn
Open-shell Tensor HypercontractionThe extension of least-squares tensor hypercontracted second- and third-order Mller-Plessett perturbation theory (LS-THC-MP2 and LS-THC-MP3) to open-shell systems is an important development due…Tingting Zhao, Megan Simons, Devin A. Matthews·Apr 8, 2023SaveLearn
Deciphering the Influence of Ground-State Distributions on the Calculation of Photolysis ObservablesNonadiabatic molecular dynamics offers a powerful tool for studying the photochemistry of molecular systems. Key to any nonadiabatic molecular dynamics simulation is the definition of its initial…Antonio Prlj, Daniel Hollas, Basile F. E. Curchod·Apr 7, 2023SaveLearn
Role of electrodes in study of hydrovoltaic effectsThe last decade has witnessed the emergence of hydrovoltaic technology, which can harvest electricity from different forms of water movement, such as raindrops, waves, flows, moisture, and natural…Chunxiao Zheng, Sunmiao Fang, Weicun Chu et al.·Apr 7, 2023SaveLearn
Comparative analysis of five NH3/air oxidation mechanismsFive recently developed chemical kinetics mechanisms for ammonia oxidation are analysed and compared, in the context of homogeneous adiabatic autoignition. The analysis focuses on the ignition delay…Shahid Rabbani, Dimitris M. Manias, Dimitrios C. Kyritsis et al.·Apr 7, 2023SaveLearn
G0W0 Ionization Potentials of First-Row Transition Metal Aqua IonsWe report computations of the vertical ionization potentials within the GW approximation of the near-complete series of first-row transition metal (V-Cu) aqua ions in their most common oxidation…Daniel Mejia-Rodriguez, Alexander A. Kunitsa, Edoardo Aprà et al.·Apr 6, 2023SaveLearn
NMR shift prediction from small data quantitiesPrediction of chemical shift in NMR using machine learning methods is typically done with the maximum amount of data available to achieve the best results. In some cases, such large amounts of data…Herman Rull, Markus Fischer, Stefan Kuhn·Apr 6, 2023SaveLearn
Towards self-driving laboratories: The central role of density functional theory in the AI ageDensity functional theory (DFT) plays a pivotal role for the chemical and materials science due to its relatively high predictive power, applicability, versatility and computational efficiency. We…Bing Huang, Guido Falk von Rudorff, O. Anatole von Lilienfeld·Apr 6, 2023SaveLearn
A Framework for Combustion Chemistry Acceleration with DeepONetsA combustion chemistry acceleration scheme is developed based on deep operator networks (DeepONets). The scheme is based on the identification of combustion reaction dynamics through a modified…Anuj Kumar, Tarek Echekki·Apr 6, 2023SaveLearn
Essential Tools of Linear Algebra for Calculating Nuclear Spin Dynamics of Chemically Exchanging SystemsIn this work, we describe essential tools of linear algebra necessary for calculating the effect of chemical exchange on spin dynamics and polarization transfer in various nuclear magnetic resonance…Jingyan Xu, Danila A. Barskiy·Apr 6, 2023SaveLearn
The Generation and Analysis of Tritium-substituted MethaneAn unavoidable category of molecular species in large-scale tritium applications, such as nuclear fusion, are tritium-substituted hydrocarbons; these form by radiochemical reactions in the presence…Deseada Díaz Barrero, Thanh-Long Le, Simon Niemes et al.·Apr 5, 2023SaveLearn
High Accuracy Uncertainty-Aware Interatomic Force Modeling with Equivariant Bayesian Neural NetworksEven though Bayesian neural networks offer a promising framework for modeling uncertainty, active learning and incorporating prior physical knowledge, few applications of them can be found in the…Tim Rensmeyer, Benjamin Craig, Denis Kramer et al.·Apr 5, 2023SaveLearn
An efficient and flexible approach for computing rovibrational polaritons from first principlesA theoretical framework is presented for the computation of rovibrational polaritonic states of a molecule in a lossless infrared (IR) microcavity. In the proposed approach the quantum treatment of…Tamás Szidarovszky·Apr 5, 2023SaveLearn
Hilbert space multireference coupled clusters tailored by matrix product statesThe DMRG method, despite its favorable scaling, it is in practice not suitable for computations of dynamic correlation. Several approaches to include that in post-DMRG methods exist; in our group we…Ondrej Demel, Jan Brandejs, Jakub Lang et al.·Apr 4, 2023SaveLearn
Using Electron Energy-Loss Spectroscopy to Measure Nanoscale Electronic and Vibrational Dynamics in a TEMElectron energy-loss spectroscopy (EELS) can measure similar information to X-ray, UV-Vis, and IR spectroscopies but with atomic resolution and increased scattering cross sections. Recent advances in…Ye-Jin Kim, Levi D. Palmer, Wonseok Lee et al.·Apr 3, 2023SaveLearn
Multi-level Protocol for Mechanistic Reaction Studies Using Semi-local Fitted Potential Energy SurfacesIn this work, we propose a multi-scale protocol for routine theoretical studies of chemical reaction mechanisms. The initial reaction paths of our investigated systems are sampled using the…Tomislav Piskor, Peter Pinski, Thilo Mast et al.·Apr 3, 2023SaveLearn
Gaussian expansion of Yukawa non-local kinetic energy functionals: application to metal clustersThe development of kinetic energy (KE) functionals is one of the current challenges in density functional theory (DFT). The Yukawa non-local KE functionals [Phys. Rev. B 103, 155127 (2021)] have been…F. Sarcinella, S. Śmiga, F. Della Sala et al.·Apr 3, 2023SaveLearn
A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexesWe have recently developed a method based on relativistic time-dependent density functional theory (TD-DFT) that allows the calculation of electronic spectra in solution (Creutzberg, Hedegrd, J.…Joel Creutzberg, Erik Donovan Hedegård·Apr 2, 2023SaveLearn
Hyaluronan-Arginine Enhanced Interaction Emerges from Distinctive Molecular Signature with Improved Electrostatics and Side-Chain SpecificityHyaluronan, a sugar polymer found outside the plasma membrane, is a critical component of the extracellular matrix (ECM) scaffold. Hyaluronan's length and moderate negative charge aid in ECM…Miguel Riopedre, Denys Biriukov, Martin Dračínský et al.·Apr 2, 2023SaveLearn
Compression of Exact Wavefunctions with Restricted Boltzmann Machine Auto-EncodersVirtually, every ab-initio electronic structure method (Coupled Cluster, DMRG, etc.) can be viewed as an algorithm to compress the ground-state wavefunction. This compression is usually obtained by…Anderson D. S. Duraes·Apr 1, 2023SaveLearn
Study of the Bound State, Electron-Detachment Energy and Reactivity of Hydride Ion using Variational Quantum EigensolverThe accurate prediction and understanding of molecular energy and chemical reactivity are fundamental pursuits in the field of molecular quantum chemistry. With the limitations of the current noisy…Abdul Kalam, Ashok Kumar, Prasanta K. Panigrahi·Mar 31, 2023SaveLearn