Frozen-Density Embedding for including environmental effects in the Dirac-Kohn-Sham theory: an implementation based on density fitting and prototyping techniquesThe Frozen Density Embedding scheme represents an embedding method in which environmental effects onto a given subsystem are included by representing the other subsystems making up the surroundings…Matteo De Santis, Diego Sorbelli, Valerie Vallet et al.·May 11, 2022SaveLearn
Study of self-interaction-errors in barrier heights using locally scaled and Perdew-Zunger self-interaction methodsWe study the effect of self-interaction errors on the barrier heights of chemical reactions. For this purpose we use the well-known Perdew-Zunger [J. P. Perdew and A. Zunger, Phys. Rev. B, 23,…Prakash Mishra, Yoh Yamamoto, J. Karl Johnson et al.·May 11, 2022SaveLearn
Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction MethodsWe examine the role of self-interaction errors (SIE) removal on the evaluation of magnetic exchange coupling constants. In particular we analyze the effect of scaling down the…Prakash Mishra, Yoh Yamamoto, Po-Hao Chang et al.·May 11, 2022SaveLearn
Direct detection of spin polarization in photoinduced charge transfer through a chiral bridgeIt is well assessed that the charge transport through a chiral potential barrier can result in spin-polarized charges. The possibility of driving this process through visible photons holds tremendous…Alberto Privitera, Emilio Macaluso, Alessandro Chiesa et al.·May 11, 2022SaveLearn
Resonant Cavity Modification of Ground State Chemical KineticsRecent experiments have suggested that ground state chemical kinetics can be suppressed or enhanced by coupling the vibrational degrees of freedom of a molecular system with a radiation mode inside…Lachlan P. Lindoy, Arkajit Mandal, David R. Reichman·May 10, 2022SaveLearn
Chemical potential, derivative discontinuity, fractional electrons, jump of the Kohn-Sham potential, atoms as thermodynamic open systems, and other (mis)conceptions of the density functional theory of electrons in moleculesMany references exist in the density functional theory (DFT) literature to the chemical potential of the electrons in an atom or a molecule. The origin of this notion has been the identification of…Evert Jan Baerends·May 10, 2022SaveLearn
Nonequilibrium reaction rate theory: Formulation and implementation within the hierarchical equations of motion approachThe study of chemical reactions in environments under nonequilibrium conditions has been of interest recently in a variety of contexts, including current-induced reactions in molecular junctions and…Yaling Ke, Christoph Kaspar, André Erpenbeck et al.·May 10, 2022SaveLearn
Self-broadening and self-shift in the 3ν2 band of ammonia from mid-infrared-frequency-comb spectroscopyWe report the broadband absorption spectrum of the 3ν2 band of 14NH3 near 4 μm. The data were recorded using a mid-infrared frequency comb coupled to a homebuilt Fourier-transform…Guang Yang, Vinicius Silva de Oliveira, Dominic Laumer et al.·May 9, 2022SaveLearn
Photoemission of the Upconverted Hot Electrons in Mn-doped CsPbBr3 NanocrystalsHot electrons play a crucial role in enhancing the efficiency of photon-to-current conversion or photocatalytic reactions. In semiconductor nanocrystals, energetic hot electrons capable of…Chih-Wei Wang, Xiaohan Liu, Tian Qiao et al.·May 9, 2022SaveLearn
The Exact Exchange-Correlation Potential in Time-Dependent Density Functional Theory: Choreographing Electrons with Steps and PeaksThe time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting…Davood Dar, Lionel Lacombe, Neepa T. Maitra·May 7, 2022SaveLearn
A Graph Neural Network-Based Approach to XANES Data AnalysisX-ray absorption spectroscopy (XAS) is an indispensable tool to characterize the atomic-scale three-dimensional local structure of the system, in which XANES is the most important energy region to…Fei Zhan, Lirong Zheng, Haodong Yao et al.·May 7, 2022SaveLearn
Transferring Chemical and Energetic Knowledge Between Molecular Systems with Machine LearningPredicting structural and energetic properties of a molecular system is one of the fundamental tasks in molecular simulations, and it has use cases in chemistry, biology, and medicine. In the past…Sajjad Heydari, Stefano Raniolo, Lorenzo Livi et al.·May 6, 2022SaveLearn
PTFlash : A deep learning framework for isothermal two-phase equilibrium calculationsPhase equilibrium calculations are an essential part of numerical simulations of multi-component multi-phase flow in porous media, accounting for the largest share of the computational time. In this…Jingang Qu, Thibault Faney, Jean-Charles de Hemptinne et al.·May 6, 2022SaveLearn
Interfacial resistive switching by multiphase polarization in ion-intercalation nanofilmsNonvolatile resistive-switching (RS) memories promise to revolutionize hardware architectures with in-memory computing. Recently, ion-interclation materials have attracted increasing attention as…Huanhuan Tian, Martin Z. Bazant·May 6, 2022SaveLearn
Odd-even effect in n-alkane systems: A molecular dynamics studyAlternation in various properties of n-alkanes (CnH2n+2) as a function of carbon content (n) is termed odd-even effect. Here, we report a comprehensive molecular dynamics simulation study on n-alkane…I. Dhiman, Marcella C. Berg, Loukas Petridis et al.·May 6, 2022SaveLearn
Geometry Relaxation and Transition State Search throughout Chemical Compound Space with Quantum Machine LearningWe use energies and forces predicted within response operator based quantum machine learning (OQML) to perform geometry optimization and transition state search calculations with legacy optimizers.…S. Heinen, G. F. von Rudorff, O. A. von Lilienfeld·May 5, 2022SaveLearn
When gold is not enough: platinum standard of quantum chemistry with N7 costIn this paper we extend the rank-reduced coupled-cluster formalism to the calculation of non-iterative energy corrections due to quadruple excitations. There are two major components of the proposed…Michał Lesiuk·May 5, 2022SaveLearn
I. Complete and orthonormal sets of exponential-type orbitals with noninteger principal quantum numbersThe definition for the Slater-type orbitals is generalized. Transformation between an orthonormal basis function and the Slater-type orbital with non-integer principal quantum numbers is…A. Bağcı, P. E. Hoggan·May 4, 2022SaveLearn
Cathode Side Transport Phenomena Investigation and Multi-Objective Optimization of a Tapered Parallel Flow Field PEMFCA Proton Exchange Membrane Fuel Cell (PEMFC) provides stable, emission-free, high-efficiency power. Water management and durability of PEMFCs are directly affected by transport phenomena at the…Mehrdad Ghasabehi, Ali Jabbary, Mehrzad Shams·May 4, 2022SaveLearn
Probing the Effect of Molecular Structure Saddling on Ultrafast Charge Migration via Time-Resolved X-ray DiffractionMetal-corroles are macrocycle organic molecules with numerous practical applications. In particular, copper corroles exhibit an interesting saddled geometry, which has attracted significant attention…Sucharita Giri, Jean Christophe Tremblay, Gopal Dixit·May 3, 2022SaveLearn
Carrier Doping Modulates 2D Intrinsic Ferromagnetic Mn2Ge2Te6 Monolayer High Curie Temperature, Large Magnetic Crystal AnisotropyThe Mn2Ge2Te6 shows intrinsic ferromagnetic (FM) order, with Curie temperature (Tc) of 316 K. The FM order origins from superexchange interaction between Mn and Te atoms. Mn2Ge2Te6 is half-metal…Ziyuan An, Ya Su, Shuang Ni et al.·May 3, 2022SaveLearn
Cavity-induced Non-Adiabatic Dynamics and Spectroscopy of Molecular Rovibrational Polaritons studied by Multi-Mode Quantum ModelsWe study theoretically the quantum dynamics and spectroscopy of rovibrational polaritons formed in a model system composed of a single rovibrating diatomic molecule, which interacts with two…Eric W. Fischer, Peter Saalfrank·May 2, 2022SaveLearn
Cations determine the mechanism and selectivity of alkaline ORR on Pt(111)The proton-coupled electron transfer (PCET) mechanism of the oxygen reduction reaction (ORR) is a long-standing enigma in electrocatalysis.Tomoaki Kumeda, Laura Laverdure, Karoliina Honkala et al.·May 2, 2022SaveLearn
Systematic lowering of the scaling of Monte Carlo calculations by partitioning andsubsamplingWe propose to compute physical properties by Monte Carlo calculations using conditional expectation values. The latter are obtained on top of the usual Monte Carlo sampling by partitioning the…Antoine Bienvenu, Jonas Feldt, Julien Toulouse et al.·May 2, 2022SaveLearn
Automatic derivation of fermionic many-body theories based on general Fermi vacuaThis paper describes Wick&d, an implementation of the algebra of second-quantized operators normal ordered with respect to general correlated references and the corresponding Wick theorem [W.…Francesco A. Evangelista·May 2, 2022SaveLearn