Numerical investigation of gravity effects on backdraft phenomena in an enclosure with varying geometriesIn this study, we investigated numerically the backdraft phenomenon under different gravity conditions and 4 openings using Fire Dynamics Simulator (FDS) code. Four different opening geometries are…Vijayananda V. Devananda, Tarek Echekki·Jul 29, 2024SaveLearn
Functional Analytic Derivation and CP2K Implementation of the SCCS Model Based on the Solvent-Aware InterfaceIn the self-consistent continuum solvation (SCCS) approach (J. Chem. Phys. 136, 064102 (2012)), the analytical expressions of the local solute-solvent interface functions determine the…Ziwei Chai, Sandra Luber·Jul 29, 2024SaveLearn
Unified Deep Learning Framework for Many-Body Quantum Chemistry via Green's FunctionsQuantum many-body methods provide a systematic route to computing electronic properties of molecules and materials, but high computational costs restrict their use in large-scale applications. Due to…Christian Venturella, Jiachen Li, Christopher Hillenbrand et al.·Jul 29, 2024SaveLearn
-Machine Learning to Elevate DFT-based Potentials and a Force Field to the CCSD(T) Level Illustrated for EthanolProgress in machine learning has facilitated the development of potentials that offer both the accuracy of first-principles techniques and vast increases in the speed of evaluation.…Apurba Nandi, Priyanka Pandey, Paul L. Houston et al.·Jul 29, 2024SaveLearn
The "Simple" Photochemistry of ThiopheneThe simple ultraviolet absorption spectrum of thiophene is investigated using a combination of a vibronic coupling model Hamiltonian with multi-configuration time-dependent Hartree quantum dynamics…Michael A. Parkes, Graham A. Worth·Jul 29, 2024SaveLearn
FMO-LC-TDDFTB method for excited states of large molecular assemblies in the strong light-matter coupling regimeWe present a new methodology to calculate the strong light-matter coupling between photonic modes in microcavities and large molecular aggregates that consist of hundreds of molecular fragments. To…Richard Einsele, Luca Nils Philipp, Roland Mitrić·Jul 29, 2024SaveLearn
On The Effect Of Size On The Kinetics Of Reactions In SolutionsReactions in solution require "contact" between the reagents. We can predict the rate at which reagents come into "contact" (at least in dilute conditions), but if the initial collision does not lead…Manuel Dedola, Gaia Cassarà-Airoldi, Ludovico Cademartiri·Jul 27, 2024SaveLearn
A phase-space view of vibrational energies without the Born-Oppenheimer frameworkWe show that following the standard mantra of quantum chemistry and diagonalizing the Born-Oppenheimer (BO) Hamiltonian H BO( R) is not the optimal means to construct potential energy…Xuezhi Bian, Cameron Khan, Titouan Duston et al.·Jul 27, 2024SaveLearn
Can The Mystery of The Born-Oppenheimer Electronic Current Density Be Explained With A Simple Phase Space Electronic Hamiltonian? Yes (And A Lot More Too)We show that a phase space electronic Hamiltonian HPS(X,P), parameterized by both nuclear position X and momentum P, can recover not just…Zhen Tao, Titouan Duston, Zheng Pei et al.·Jul 27, 2024SaveLearn
Prospects for rank-reduced CCSD(T) in the context of high-accuracy thermochemistryObtaining sub-chemical accuracy (1 kJ mol-1) for reaction energies of medium-sized gas-phase molecules is a longstanding challenge in the field of thermochemical modeling. The perturbative…Tingting Zhao, James H. Thorpe, Devin A. Matthews·Jul 26, 2024SaveLearn
Lagrangian Formulation of Nuclear-Electronic Orbital Ehrenfest Dynamics with Real-time TDDFT for Extended Periodic SystemsWe present a Lagrangian-based implementation of Ehrenfest dynamics with nuclear-electronic orbital (NEO) theory and real-time time-dependent density functional theory (RT-TDDFT) for extended periodic…Jianhang Xu, Ruiyi Zhou, Tao E. Li et al.·Jul 26, 2024SaveLearn
Advancing Thermodynamic Group-Contribution Methods by Machine Learning: UNIFAC 2.0Accurate prediction of thermodynamic properties is pivotal in chemical engineering for optimizing process efficiency and sustainability. Physical group-contribution (GC) methods are widely employed…Nicolas Hayer, Thorsten Wendel, Stephan Mandt et al.·Jul 25, 2024SaveLearn
Machine Learning Potential for Electrochemical Interfaces with Hybrid Representation of Dielectric ResponseUnderstanding electrochemical interfaces at a microscopic level is essential for elucidating important electrochemical processes in electrocatalysis, batteries and corrosion. While ab initio…Jia-Xin Zhu, Jun Cheng·Jul 25, 2024SaveLearn
Simulating Passage through a Cascade of Conical Intersections with Collapse-to-a-Block Molecular DynamicsThe Ehrenfest with collapse-to-a-block (TAB) molecular dynamics approach was recently introduced to allow accurate simulation of nonadiabatic dynamics on many electronic states. Previous benchmarking…Fangchun Liang, Benjamin G. Levine·Jul 24, 2024SaveLearn
Ab initio treatment of molecular Coster-Kronig decay using complex-scaled equation-of-motion coupled-cluster theoryVacancies in the L1 shell of atoms and molecules can decay non-radiatively via Coster-Kronig decay whereby the vacancy is filled by an electron from the L2,3 shell while a second electron is emitted…Jan Philipp Drennhaus, Anthuan Ferino Pérez, Florian Matz et al.·Jul 24, 2024SaveLearn
Targeted energy transfer dynamics and chemical reactionsUltrafast reaction processes take place when resonant features of nonlinear model systems are taken into account. In the targeted energy or electron transfer dimer model this is accomplished through…N. Almazova, S. Aubry, G. P. Tsironis·Jul 24, 2024SaveLearn
Assessing Non-Nested Configurations of Multifidelity Machine Learning for Quantum-Chemical PropertiesMultifidelity machine learning (MFML) for quantum chemical (QC) properties has seen strong development in the recent years. The method has been shown to reduce the cost of generating training data…Vivin Vinod, Peter Zaspel·Jul 24, 2024SaveLearn
Effective core potentials as a pathway to self-interaction error correction: a proof-of-concept study on one-electron systemsIn all applications of Density Functional Theory there is always a degree of one-electron self-interaction error (SIE). Here, we propose a simple self-interaction correction by applying an effective…Dale R. Lonsdale, Lars Goerigk·Jul 24, 2024SaveLearn
A Basis-Free Phase Space Electronic Hamiltonian That Recovers Beyond Born-Oppenheimer Electronic Momentum and Current DensityWe present a phase-space electronic Hamiltonian HPS (parameterized by both nuclear position X and momentum P) that boosts each electron into the moving frame of the…Zhen Tao, Tian Qiu, Xuezhi Bian et al.·Jul 24, 2024SaveLearn
Time resolved quantum tomography in molecular spectroscopy by the Maximal Entropy ApproachAttosecond science offers unprecedented precision in probing the initial moments of chemical reactions, revealing the dynamics of molecular electrons that shape reaction pathways. A fundamental…Varun Makhija, Rishabh Gupta, Simon Neville et al.·Jul 23, 2024SaveLearn
Very-Large-Scale GPU-Accelerated Nuclear Gradient of Time-Dependent Density Functional Theory with Tamm-Dancoff Approximation and Range-Separated Hybrid FunctionalsModern graphics processing units (GPUs) provide an unprecedented level of computing power. In this study, we present a high-performance, multi-GPU implementation of the analytical nuclear gradient…Inkoo Kim, Daun Jeong, Leah Weisburn et al.·Jul 23, 2024SaveLearn
Rank-reduced equation-of-motion coupled cluster triples: an accurate and affordable way of calculating electronic excitation energiesIn the present work we report an implementation of the rank-reduced equation-of-motion coupled cluster method with approximate triple excitations (RR-EOM-CC3). The proposed variant relies on tensor…Piotr Michalak, Michał Lesiuk·Jul 23, 2024SaveLearn
Physics-Informed Weakly Supervised Learning for Interatomic PotentialsMachine learning plays an increasingly important role in computational chemistry and materials science, complementing computationally intensive ab initio and first-principles methods. Despite their…Makoto Takamoto, Viktor Zaverkin, Mathias Niepert·Jul 23, 2024SaveLearn
Anomalous Water Penetration in Al3+ DissolutionThe physicochemical characterization of trivalent ions is limited due to a lack of accurate force fields. By leveraging the latest machine learning force field to model aqueous AlCl3, we…Minwoo Kim, Seungtae Kim, Changbong Hyeon et al.·Jul 23, 2024SaveLearn
Quasi-classical Trajectory Calculations on a Two-state Potential Energy Surface Including Nonadiabatic Coupling Terms as Friction for D+ + H2 CollisionsAkin to the traditional quasi-classical trajectory method for investigating the dynamics on a single adiabatic potential energy surface for an elementary chemical reaction, we carry out the dynamics…Soumya Mukherjee, Swagato Saha, Sandip Ghosh et al.·Jul 22, 2024SaveLearn