Force-free identification of minimum-energy pathways and transition states for stochastic electronic structure theoriesStochastic electronic structure theories, e.g., Quantum Monte Carlo methods, enable highly accurate total energy calculations which in principle can be used to construct highly accurate potential…Gopal R. Iyer, Noah Whelpley, Juha Tiihonen et al.·Feb 20, 2024SaveLearn
Go Green: Selected Configuration Interaction as a More Sustainable Alternative for High AccuracyRecently, a new distributed implementation of the full configuration interaction (FCI) method has been reported [Gao et al. J. Chem Theory Comput. 2024, 20, 1185]. Thanks to a hybrid parallelization…Pierre-François Loos, Yann Damour, Abdallah Ammar et al.·Feb 20, 2024SaveLearn
Excited state-specific CASSCF theory for the torsion of ethyleneState-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular…Sandra Saade, Hugh G. A. Burton·Feb 20, 2024SaveLearn
Compact sum-of-products form of the molecular electronic Hamiltonian based on canonical polyadic decompositionWe propose an approach to represent the second-quantized electronic Hamiltonian in a compact sum-of-products (SOP) form. The approach is based on the canonical polyadic decomposition (CPD) of the…Sudip Sasmal, Markus Schröder, Oriol Vendrell·Feb 20, 2024SaveLearn
Floquet Nonadiabatic Mixed Quantum-Classical Dynamics in Laser-Dressed Solid SystemsIn this paper, we introduce the Floquet Ehrenfest and Floquet surface hopping approaches to study the nonadiabatic dynamics in the laser-dressed solid systems. We demonstrate that these two…Jingqi Chen, Yu Wang, Wenjie Dou·Feb 20, 2024SaveLearn
Dissociation of hydrofluorocarbon molecules after electron impact in plasmaThe process of dissociation for two hydrofluorocarbon molecules in low triplet states excited by electron impact in plasma is investigated by ab initio Molecular Dynamics (AIMD). The interest in…Dmitry V. Makhov, Gregory Armstrong, Hsiao-Han Chuang et al.·Feb 19, 2024SaveLearn
Image Super-resolution Inspired Electron Density PredictionDrawing inspiration from the domain of image super-resolution, we view the electron density as a 3D grayscale image and use a convolutional residual network to transform a crude and trivially…Chenghan Li, Or Sharir, Shunyue Yuan et al.·Feb 19, 2024SaveLearn
Subspace methods for the simulation of molecular response properties on a quantum computerWe explore Davidson methods for obtaining excitation energies and other linear response properties within quantum self-consistent linear response (q-sc-LR) theory. Davidson-type methods allow for…Peter Reinholdt, Erik Rosendahl Kjellgren, Juliane Holst Fuglsbjerg et al.·Feb 19, 2024SaveLearn
Molecule Generation and Optimization for Efficient Fragrance CreationThis research introduces a Machine Learning-centric approach to replicate olfactory experiences, validated through experimental quantification of perfume perception. Key contributions encompass a…Bruno C. L. Rodrigues, Vinicius V. Santana, Sandris Murins et al.·Feb 19, 2024SaveLearn
Revealing the Relationship Between Publication Bias and Chemical Reactivity with Contrastive LearningA synthetic method's substrate tolerance and generality are often showcased in a "substrate scope" table. However, substrate selection exhibits a frequently discussed publication bias: unsuccessful…Wenhao Gao, Priyanka Raghavan, Ron Shprints et al.·Feb 19, 2024SaveLearn
Frequency-Dependent Vibronic Effects in Steady State Energy TransportThe interplay between electronic and intramolecular high-frequency vibrational degrees of freedom is ubiquitous in natural light-harvesting systems. Recent studies have indicated that an…Leonardo F. Calderón, Paul Brumer·Feb 18, 2024SaveLearn
A bivariational, stable and convergent hierarchy for time-dependent coupled cluster with adaptive basis setsWe propose a new formulation of time-dependent coupled cluster with adaptive basis functions and division of the one-particle space into active and secondary subspaces. The formalism is fully…Mads Greisen Højlund, Ove Christiansen·Feb 17, 2024SaveLearn
Assessing PIP and sGDML Potential Energy Surfaces for H3O2-Here we assess two machine-learned potentials, one using the symmetric gradient domain machine learning (sGDML) method and one based on permutationally invariant polynomials (PIPs). These are…Priyanka Pandey, Mrinal Arandhara, Paul L. Houston et al.·Feb 17, 2024SaveLearn
Interpolating many-body wave functions for accelerated molecular dynamics on the near-exact electronic surfaceWhile there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in…Yannic Rath, George H. Booth·Feb 16, 2024SaveLearn
Non adiabatic dynamics of photoexcited cyclobutanone: predicting structural measurements from trajectory surface hopping with XMS-CASPT2 simulationsFor years, theoretical calculations and scalable computer simulations have complemented ultrafast experiments as they offer the advantage to overcome experimental restrictions and have access to the…Patricia Vindel-Zandbergen, Jesús González-Vázquez·Feb 16, 2024SaveLearn
Live magnetic observation of parahydrogen hyperpolarization dynamicsHyperpolarized nuclear spins in molecules exhibit high magnetization that is unachievable by classical polarization techniques, making them widely used as sensors in physics, chemistry, and medicine.…James Eills, Morgan W. Mitchell, Irene Marco Rius et al.·Feb 16, 2024SaveLearn
Assessment of random-phase approximation and second order Mller-Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetyleneThe relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of…Khanh Ngoc Pham, Marcin Modrzejewski, Jiří Klimeš·Feb 16, 2024SaveLearn
Molecular Weight Distribution Modeling in Step Growth Polymerization of OligomersAn approach to modeling the oligomer composition distribution function in the irreversible step growth homopolymerization process based on a mixture of oligomers of arbitrary composition is…Serhii Kondratov·Feb 16, 2024SaveLearn
Prediction of Photodynamics of 200 nm Excited Cyclobutanone with Linear Response Electronic Structure and Ab Initio Multiple SpawningSimulations of photochemical reaction dynamics have been a challenge to the theoretical chemistry community for some time. In an effort to determine the predictive character of current approaches, we…Diptarka Hait, Dean Lahana, O. Jonathan Fajen et al.·Feb 16, 2024SaveLearn
Theory of magnetic properties in QED environments: application to molecular aromaticityIn this work, we present ab initio cavity QED methods which include interactions with a static magnetic field and nuclear spin degrees of freedom using different treatments of the quantum…Alberto Barlini, Andrea Bianchi, Enrico Ronca et al.·Feb 16, 2024SaveLearn
Line-shape study of CO perturbed by N2 with mid-infrared frequency comb-based Fourier-transform spectroscopyWe developed a mid-infrared optical frequency comb-based Fourier-transform spectrometer and performed a line-shape study of the fundamental vibrational band of CO perturbed by N2, which is…Akiko Nishiyama, Grzegorz Kowzan, Dominik Charczun et al.·Feb 16, 2024SaveLearn
Electronic dynamics created at conical intersections and its dephasing in aqueous solutionA dynamical rearrangement in the electronic structure of a molecule can be driven by different phenomena, including nuclear motion, electronic coherence or electron correlation. Recording such…Yi-Ping Chang, Tadas Balciunas, Zhong Yin et al.·Feb 16, 2024SaveLearn
A MASH simulation of the photoexcited dynamics of cyclobutanoneIn response to a community prediction challenge, we simulate the nonadiabatic dynamics of cyclobutanone using the mapping approach to surface hopping (MASH). We consider the first 500 fs of…Joseph E. Lawrence, Imaad M. Ansari, Jonathan R. Mannouch et al.·Feb 16, 2024SaveLearn
Ion Transport through Short Nanopores Modulated by Charged Exterior SurfacesShort nanopores find extensive applications capitalizing on their high throughput and detection resolution. Ionic behaviors through long nanopores are mainly determined by charged inner-pore walls.…Long Ma, Zhe Liu, Bowen Ai et al.·Feb 16, 2024SaveLearn
Ultrafast electron diffraction of photoexcited gas-phase cyclobutanone predicted by ab initio multiple cloning simulationsWe present the result of our calculations of ultrafast electron diffraction (UED) for cyclobutanone excited into S2 electronic state, which are based on the non-adiabatic dynamics simulations with…Dmitry V. Makhov, Adam Kirrander, Dmitrii V. Shalashilin·Feb 15, 2024SaveLearn