Solving the Schrödinger Equation in the Configuration Space with Generative Machine LearningThe configuration interaction approach provides a conceptually simple and powerful approach to solve the Schrödinger equation for realistic molecules and materials but is characterized by an…B. Herzog, B. Casier, S. Lebègue et al.·Aug 13, 2022SaveLearn
Quantum dynamics using path integral coarse-grainingVibrational spectra of condensed and gas-phase systems containing light nuclei are influenced by their quantum-mechanical behaviour. The quantum dynamics of light nuclei can be approximated by the…Félix Musil, Iryna Zaporozhets, Frank Noé et al.·Aug 12, 2022SaveLearn
Binding energies of molecular solids from fragment and periodic approachesWe calculate binding energies of four molecular solids using the Hartree-Fock (HF) and second-order Møller-Plesset perturbation theory (MP2). We obtain the energies within many-body expansion (MBE)…J. Hofierka, J. Klimes·Aug 12, 2022SaveLearn
Energetic Variational Approach for Prediction of Thermal Electrokinetics in Charging and Discharging Processes of Electrical Double Layer CapacitorsThis work proposes a new variational, thermodynamically consistent model to predict thermal electrokinetics in electric double layer capacitors (EDLCs) by using an energetic variational approach. The…Xiang Ji, Chun Liu, Pei Liu et al.·Aug 12, 2022SaveLearn
Scalable neural quantum states architecture for quantum chemistryVariational optimization of neural-network representations of quantum states has been successfully applied to solve interacting fermionic problems. Despite rapid developments, significant scalability…Tianchen Zhao, James Stokes, Shravan Veerapaneni·Aug 11, 2022SaveLearn
Inferring equilibrium transition rates from nonequilibrium protocolsWe develop a theory for inferring equilibrium transition rates from trajectories driven by a time dependent force using results from stochastic thermodynamics. Applying the Kawasaki relation to…Benjamin Kuznets-Speck, David T Limmer·Aug 10, 2022SaveLearn
Density functional theory for fractional charge: Locality, size consistency, and exchange-correlationThe exact universal functional of integer charge leads to an extension to fractional charge asymptotically when it is applied to a system made of asymptotically separated densities. The extended…Jing Kong·Aug 10, 2022SaveLearn
Active Learning Exploration of Transition Metal Complexes to Discover Method-Insensitive and Synthetically Accessible ChromophoresTransition metal chromophores with earth-abundant transition metals are an important design target for their applications in lighting and non-toxic bioimaging, but their design is challenged by the…Chenru Duan, Aditya Nandy, Gianmarco Terrones et al.·Aug 10, 2022SaveLearn
Resonant Double-Core Excitations with Ultrafast, Intense PulsesIntense few-to-sub-femtosecond soft x-ray pulses can produce neutral, two-site excited double-core-hole states by promoting two core electrons to the same unoccupied molecular orbital. We…Adam E. A. Fouda, Dimitris Koulentianos, Linda Young et al.·Aug 10, 2022SaveLearn
Explicit-Solute Implicit-Solvent Molecular Simulation with Binary Level-Set, Adaptive-Mobility, and GPUCoarse-grained modeling and efficient computer simulations are critical to the study of complex molecular processes with many degrees of freedom and multiple spatiotemporal scales. Variational…Shuang Liu, Zirui Zhang, Li-Tien Cheng et al.·Aug 10, 2022SaveLearn
Parity-violating nuclear spin-rotation and NMR shielding tensors in tetrahedral moleculesIn natural processes involving weak interactions, a violation of spatial parity conservation should appear. Its effects are expected to be observable in molecules using different spectroscopic…Ignacio Agustín Aucar, Yuly Andrea Chamorro Mena, Anastasia Borschevsky·Aug 10, 2022SaveLearn
Time-dependent optimized coupled-cluster method with doubles and perturbative triples [TD-OCCD(T)] for first principles simulation of multielectron dynamicsWe report the formulation of a new, cost-effective approximation method in the time-dependent optimized coupled-cluster (TD-OCC) framework [T. Sato et al., J. Chem. Phys. 148, 051101 (2018)] for…Himadri Pathak, Takeshi Sato, Kenichi L. Ishikawa·Aug 10, 2022SaveLearn
Coupling Temperature Distribution with the Single Particle ModelThe DFN (Doyle-Fuller-Newman) model is well know for being accurate and computationally expensive. In situations where temperature gradients are important (eg fast charging) it is desirable to couple…Matthew Hunt, Florian Theil, Ferran Brosa Planella et al.·Aug 10, 2022SaveLearn
Reconciling spectroscopy with dynamics in global potential energy surfaces: the case of the astrophysically relevant SiC2SiC2 is a fascinating molecule due to its unusual bonding and astrophysical importance. In this work, we report the first global potential energy surface (PES) for ground-state SiC2 using the…C. M. R. Rocha, H. Linnartz, A. J. C. Varandas·Aug 10, 2022SaveLearn
Machine Learning 1- and 2-electron reduced density matrices of polymeric moleculesEncoding the electronic structure of molecules using 2-electron reduced density matrices (2RDMs) as opposed to many-body wave functions has been a decades-long quest as the 2RDM contains sufficient…David Pekker, Chungwen Liang, Sankha Pattanayak et al.·Aug 9, 2022SaveLearn
Relativistic relationship between nuclear-spin-dependent parity-violating NMR shielding and nuclear spin-rotation tensorsIt is known that the nuclear-spin-dependent parity-violating contributions to the NMR shielding and the nuclear spin-rotation tensors ( σPV and MPV, respectively) are formally…Ignacio Agustín Aucar, Mariano Tomás Colombo Jofré, Gustavo Adolfo Aucar·Aug 9, 2022SaveLearn
A self-consistent model to link surface electronic band structure to the voltage dependence of hot electron induced molecular nanoprobe experimentsUnderstanding the ultra-fast transport properties of hot charge carriers is of significant importance both fundamentally and technically in applications like solar cells and transistors. However,…Peter A. Sloan, Kristina R. Rusimova·Aug 9, 2022SaveLearn
Rare Event Kinetics from Adaptive Bias Enhanced SamplingWe introduce a novel enhanced sampling approach named OPES flooding for calculating the kinetics of rare events from atomistic molecular dynamics simulation. This method is derived from the…Dhiman Ray, Narjes Ansari, Valerio Rizzi et al.·Aug 8, 2022SaveLearn
Peng: A program for transport properties of low-density binary gas mixturesThe fundamental properties of molecules bridge experiment and theory. Transport properties (diffusion, thermal diffusion, thermal conductivity and viscosity) of binary mixtures are measurable in…Yu Zhai, You Li, Hui Li et al.·Aug 6, 2022SaveLearn
Interatomic-Potential-Free, Data-Driven Molecular DynamicsWe present a Data-Driven (DD) paradigm that enables molecular dynamics calculations to be performed directly from sampled force-field data such as obtained, e.g., from ab initio calculations, thereby…J. Bulin, J. Hamaekers, M. P. Ariza et al.·Aug 6, 2022SaveLearn
Evaluation of the Bethe logarithm: from atom to chemical reactionA general computational scheme for the (non-relativistic) Bethe logarithm is developed opening the route to `routine' evaluation of the leading-order quantum electrodynamics correction (QED)…Dávid Ferenc, Edit Mátyus·Aug 5, 2022SaveLearn
Graph neural networks for materials science and chemistryMachine learning plays an increasingly important role in many areas of chemistry and materials science, e.g. to predict materials properties, to accelerate simulations, to design new materials, and…Patrick Reiser, Marlen Neubert, André Eberhard et al.·Aug 5, 2022SaveLearn
Are Weakly Coordinating Anions Really the Holy Grail of Ternary Solid Polymer Electrolytes Plasticized by Ionic Liquids? Coordinating Anions to the Rescue of the Lithium Ion MobilityLithium salts with low coordinating anions like bis(trifluoromethanesulfonyl)imide (TFSI) have been the state-of-the-art for PEO-based 'dry' polymer electrolytes for three decades.…Jan-Philipp Hoffknecht, Alina Wettstein, Jaschar Atik et al.·Aug 5, 2022SaveLearn
Quantification of electron correlation for approximate quantum calculationsState-of-the-art many-body wave function techniques rely on heuristics to achieve high accuracy at an attainable cost to solve the many-body Schrödinger equation. By far the most common property used…Shunyue Yuan, Yueqing Chang, Lucas K. Wagner·Aug 5, 2022SaveLearn
Molecular enhancement factors for P, T-violating eEDM in BaCH3 and YbCH3 symmetric top moleculesHigh-precision tests of fundamental symmetries are looking for the parity- (P), time-reversal- (T) violating electric dipole moment of the electron (eEDM) as proof of physics beyond the Standard…Yuly Chamorro, Anastasia Borschevsky, Ephraim Eliav et al.·Aug 4, 2022SaveLearn