Quantum electrodynamic corrections for molecules: Vacuum polarisation and electron self energy in a two-component relativistic frameworkVacuum polarisation (VP) and electron self energy (SE) are implemented and evaluated as quantum electrodynamic (QED) corrections in a (quasi-relativistic) two-component zeroth order regular…Kjell Janke, Andrés Emilio Wedenig, Peter Schwerdtfeger et al.·Nov 12, 2024SaveLearn
Understanding failures in electronic structure methods arising from the geometric phase effectThe geometric phase effect arises from the dependence on the nuclear coordinates in the electronic Hamiltonian, leading to sign changes of the electronic wave functions upon traversal of certain…Eirik F. Kjønstad, Henrik Koch·Nov 12, 2024SaveLearn
Determining minimum energy conical intersections by enveloping the seam: exploring ground and excited state intersections in coupled cluster theoryMinimum energy conical intersections can be used to rationalize photochemical processes. In this Letter, we examine an algorithm to locate these structures that does not require the evaluation of…Sara Angelico, Eirik F. Kjønstad, Henrik Koch·Nov 12, 2024SaveLearn
Impact of dipole self-energy on cavity-induced nonadiabatic dynamicsThe coupling of matter to the quantized electromagnetic field of a plasmonic or optical cavity can be harnessed to modify and control chemical and physical properties of molecules. In optical…Csaba Fábri, Gábor J. Halász, Jaroslav Hofierka et al.·Nov 12, 2024SaveLearn
MDRefine: a Python package for refining Molecular Dynamics trajectories with experimental dataMolecular dynamics (MD) simulations play a crucial role in resolving the underlying conformational dynamics of molecular systems. However, their capability to correctly reproduce and predict dynamics…Ivan Gilardoni, Valerio Piomponi, Thorben Fröhlking et al.·Nov 12, 2024SaveLearn
Stochastic resonance in vibrational polariton chemistryIn this work, we systematically investigate the impact of ambient noise intensity on the rate modifications of ground-state chemical reactions in an optical cavity under vibrational strong-coupling…Yaling Ke·Nov 12, 2024SaveLearn
Real-time propagation of adaptive sampling selected configuration interaction wave functionWe have developed a new time propagation method, time-dependent adaptive sampling configuration interaction (TD-ASCI), to describe the dynamics of a strongly correlated system. We employ the short…Avijit Shee, Zhen Huang, Martin Head-Gordon et al.·Nov 12, 2024SaveLearn
Parallel Multi-Coordinate Descent Methods for Full Configuration InteractionWe develop a multi-threaded parallel coordinate descent full configuration interaction algorithm (mCDFCI), for the electronic structure ground-state calculation in the configuration interaction…Yuejia Zhang, Weiguo Gao, Yingzhou Li·Nov 12, 2024SaveLearn
Efficient Implementation of the Random Phase Approximation with Domain-based Local Pair Natural OrbitalsWe present an efficient implementation of the random phase approximation (RPA) for molecular systems within the domain-based local pair natural orbital (DLPNO) framework. With optimized parameters,…Yu Hsuan Liang, Xing Zhang, Garnet Kin-Lic Chan et al.·Nov 11, 2024SaveLearn
Two-component relativistic equation-of-motion coupled cluster for electron ionizationWe present an implementation of relativistic ionization-potential (IP) equation-of-motion coupled-cluster (EOMCC) with up to 3-hole--2-particle (3h2p) excitations that makes use of the molecular…Stephen H. Yuwono, Run R. Li, Tianyuan Zhang et al.·Nov 11, 2024SaveLearn
Density Matrix Renormalization Group Approach Based on the Coupled-Cluster Downfolded HamiltoniansThe Density Matrix Renormalization Group (DMRG) method has become a prominent tool for simulating strongly correlated electronic systems characterized by dominant static correlation effects. However,…Nicholas Bauman, Libor Veis, Karol Kowalski et al.·Nov 11, 2024SaveLearn
h-CMD: An efficient hybrid fast centroid and quasi-centroid molecular dynamics method for the simulation of vibrational spectraDeveloping efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present…Dil K. Limbu, Nathan London, Md Omar Faruque et al.·Nov 11, 2024SaveLearn
(Electro)catalytic oxidation of sulfide and recovery of elemental sulfur from sulfide-laden streamsMnxOy coated over TiO2 nanotube array substrate was doped with Mo and polyaniline (PANI) and applied for electrochemical desulfurization of concentrated sulfide (HS) solutions at basic pH, typical of…Natalia Sergienko, Elisabeth Cuervo Lumbaque, Jelena Radjenovic·Nov 10, 2024SaveLearn
Enzymatic Mpemba Effect: Slowing of biochemical reactions by increasing enzyme concentrationIncreasing the enzyme concentration generally speeds up enzymatic reactions. However, in this Letter, we show that increasing the enzyme concentration can also slow down the enzymatic reaction. We…Tetsuhiro S. Hatakeyama·Nov 9, 2024SaveLearn
The influence of geometry and specific electronic and nuclear energy deposition on ion-stimulated desorption from thin self-supporting membranesWe investigate the dependence of the yield of positive secondary ions created upon impact of primary He, B and Ne ions on geometry and electronic and nuclear energy deposition by the projectiles. We…Radek Holeňák, Michaela Malatinová, Eleni Ntemou et al.·Nov 8, 2024SaveLearn
Multidimensional quantum dynamics with explicitly correlated Gaussian wave packets using Rothe's methodIn a previous publication [J. Chem. Phys., 161, 044105 (2024)], it has been shown that Rothe's method can be used to solve the time-dependent Schr\"odinger equation (TDSE) for the hydrogen atom in a…Simon Elias Schrader, Thomas Bondo Pedersen, Simen Kvaal·Nov 8, 2024SaveLearn
Disentangling enhanced diffusion and ballistic motion of excitons coupled to Bloch surface waves with molecular dynamics simulationsPlacing an organic material on top of a Bragg mirror can significantly enhance exciton transport. Such enhancement has been attributed to strong coupling between the evanescent Bloch surface waves…Ilia Sokolovskii, Yunyi Luo, Gerrit Groenhof·Nov 7, 2024SaveLearn
Test of the Orbital-Based LI3 Index as a Predictor of the Height of the 3MLCT to 3MC Transition-State Barrier for [Ru(N N)3]2+ Polypyridine Complexes in CH3CNRuthenium(II) polypyridine compounds often have a relatively long lived triplet metalligand charge transfer (3MLCT) state, making these complexes useful as chromophores for photoactivated electron…Ala Aldin M. H. M. Darghouth, Denis Magero, Mark E. Casida·Nov 7, 2024SaveLearn
Diabatic states of charge transfer with constrained charge equilibrationCharge transfer (CT) processes that are electronically non-adiabatic are ubiquitous in chemistry, biology, and materials science, but their theoretical description requires diabatic states or…Sohang Kundu, Hong-Zhou Ye, Timothy C. Berkelbach·Nov 7, 2024SaveLearn
Thermodynamic Insights into the Self-assembly of Zeolitic Imidazolate Frameworks from Computer SimulationsNew metal-organic frameworks (MOFs) are periodically synthesized all over the world due to the wide range of societally and environmentally relevant applications they possess. However, the mechanisms…Emilio Méndez, Rocio Semino·Nov 7, 2024SaveLearn
Self-consistent Quantum Linear Response with a Polarizable Embedding environmentQuantum computing presents a promising avenue for solving complex problems, particularly in quantum chemistry, where it could accelerate the computation of molecular properties and excited states.…Peter Reinholdt, Erik Rosendahl Kjellgren, Karl Michael Ziems et al.·Nov 6, 2024SaveLearn
Diagonalization without Diagonalization: A Direct Optimization Approach for Solid-State Density Functional TheoryWe present a novel approach to address the challenges of variable occupation numbers in direct optimization of density functional theory (DFT). By parameterizing both the eigenfunctions and the…Tianbo Li, Min Lin, Stephen Dale et al.·Nov 6, 2024SaveLearn
High-Dimensional Operator Learning for Molecular Density Functional TheoryClassical density functional theory (cDFT) provides a systematic approach to predict the structure and thermodynamic properties of chemical systems through the single-molecule density profiles.…Jinni Yang, Runtong Pan, Jikai Sun et al.·Nov 6, 2024SaveLearn
Enhancing the Accuracy of XPS Calculations: Exploring Hybrid Basis Set Schemes for CVS-EOMIP-CCSD CalculationsReliable computational methodologies and basis sets for modeling x-ray spectra are essential for extracting and interpreting electronic and structural information from experimental x-ray spectra. In…Alexis A. A. Delgado, Devin A. Matthews·Nov 5, 2024SaveLearn
Disorder-Induced Spectral Splitting versus Rabi Splitting under Strong Light-Matter CouplingThe notion of strong light-matter coupling is typically associated with the observation of Rabi splitting, corresponding to the formation of the hybrid light-matter states known as polaritons.…Wei-Kuo Li, Hsing-Ta Chen·Nov 5, 2024SaveLearn