Multi-configurational nature of electron correlation within nitrogen vacancy centers in diamondDiamond is a solid-state platform to develop quantum technologies, but it has been a long-standing problem that the current understanding of quantum states in diamond is mostly limited to…Yilin Chen, Tonghuan Jiang, Haoxiang Chen et al.·Feb 27, 2023SaveLearn
Optimizing Jastrow factors for the transcorrelated methodWe investigate the optimization of flexible tailored real-space Jastrow factors for use in the transcorrelated (TC) method in combination with highly accurate quantum chemistry methods such as…J. Philip Haupt, Seyed Mohammadreza Hosseini, Pablo Lopez Rios et al.·Feb 27, 2023SaveLearn
Symmetrization of Localized Molecular OrbitalsWe present a novel algorithm for (i) detecting approximate symmetries inherently present among spatially localized molecular orbitals and (ii) enforcing these in numerically exact manners by means of…Jonas Greiner, Janus J. Eriksen·Feb 27, 2023SaveLearn
A regularized second-order correlation method from Green's function theoryWe present a scalable single-particle framework to treat electronic correlation in molecules and materials motivated by Green's function theory. We derive a size-extensive Brillouin-Wigner…Christopher J. N. Coveney, David P. Tew·Feb 26, 2023SaveLearn
The virial theorem with periodic boundary conditionsThe virial theorem relates averages of kinetic energy and forces in confined systems. It is widely used to relate stresses in molecular simulation as measured at a boundary and in the interior of a…A. C. Maggs·Feb 24, 2023SaveLearn
Learning stiff chemical kinetics using extended deep neural operatorsWe utilize neural operators to learn the solution propagator for the challenging chemical kinetics equation. Specifically, we apply the deep operator network (DeepONet) along with its extensions,…Somdatta Goswami, Ameya D. Jagtap, Hessam Babaee et al.·Feb 23, 2023SaveLearn
Accurate Free Energy Estimations of Molecular Systems Via Flow-based Targeted Free Energy PerturbationThe Targeted Free Energy Perturbation (TFEP) method aims to overcome the time-consuming and computer-intensive stratification process of standard methods for estimating the free energy difference…Soo Jung Lee, Amr H. Mahmoud, Markus A. Lill·Feb 23, 2023SaveLearn
Mapping the space of photoswitchable ligands and photodruggable proteins with computational modelingLight-activated drugs are a promising way to localize biological activity and minimize side effects. However, their development is complicated by the numerous photophysical and biological properties…Simon Axelrod, Eugene Shakhnovich, Rafael Gómez-Bombarelli·Feb 22, 2023SaveLearn
MD-Bench: Engineering the in-core performance of short-range molecular dynamics kernels from state-of-the-art simulation packagesMolecular dynamics (MD) simulations provide considerable benefits for the investigation and experimentation of systems at atomic level. Their usage is widespread into several research fields, but…Rafael Ravedutti Lucio Machado, Jan Eitzinger, Jan Laukemann et al.·Feb 22, 2023SaveLearn
Non-Adiabatic Approximations in Time-Dependent Density Functional Theory: Progress and ProspectsTime-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in…Lionel Lacombe, Neepa T. Maitra·Feb 22, 2023SaveLearn
Various integral estimations and screening schemes for extended systems in PySCFIn this document, we briefly review the two-electron integral algorithms based on the range-separated algorithms and Fourier transform integral algorithms that are implement ed in the PySCF package.…Qiming Sun·Feb 22, 2023SaveLearn
Water Dynamics in Highly Concentrated Protein Systems -- Insight from Nuclear Magnetic Resonance Relaxometry1H spin-lattice relaxation experiments have been performed for water - Bovine Serum Al-bumin (BSA) mixtures including 20% wt and 40% wt of BSA. The experiments have been carried out in a frequency…Danuta Kruk, Adam Kasparek, Elzbieta Masiewicz et al.·Feb 21, 2023SaveLearn
Exchange Correlation Potentials from Full Configuration Interaction in a Slater Orbital BasisRyabinkin-Kohut-Staroverov (RKS) theory builds a bridge between wave function theory and density functional theory by using quantities from the former to produce accurate exchange-correlation…Soumi Tribedi, Duy-Khoi Dang, Bikash Kanungo et al.·Feb 21, 2023SaveLearn
Machine Learning Electronic Structure Methods Based On The One-Electron Reduced Density MatrixThe theorems of density functional theory (DFT) and reduced density matrix functional theory (RDMFT) establish a bijective map between the external potential of a many-body system and its electron…Xuecheng Shao, Lukas Paetow, Mark E. Tuckerman et al.·Feb 21, 2023SaveLearn
Doped rare gas clusters up to completion of first solvation shell, CO2-(Rg)n, n = 3-17, Rg = Ar, Kr, XeSpectra of rare gas atom clusters containing a single carbon dioxide molecule are observed using a tunable mid-infrared (4.3 micron) source to probe a pulsed slit jet supersonic expansion. There are…A. J. Barclay, A. R. W. McKellar, N. Moazzen-Ahmadi·Feb 20, 2023SaveLearn
TimeSOAP: Tracking high-dimensional fluctuations in complex molecular systems via time-variations of SOAP spectraMany molecular systems and physical phenomena are controlled by local fluctuations and microscopic dynamical rearrangements of the constitutive interacting units that are often difficult to detect.…Cristina Caruso, Annalisa Cardellini, Martina Crippa et al.·Feb 19, 2023SaveLearn
Chemical Environment Adaptive Learning for Optical Band Gap Prediction of Doped Graphitic Carbon Nitride NanosheetsThis study presents a novel Machine Learning Algorithm, named Chemical Environment Graph Neural Network (ChemGNN), designed to accelerate materials property prediction and advance new materials…Chen Chen, Enze Xu, Defu Yang et al.·Feb 19, 2023SaveLearn
Transient photocurrent and optical absorption of disordered thin-film semiconductors: in-depth injection and nonlinear responseThe time-of-flight method is a fundamental approach for characterizing the transport properties of semiconductors. Recently, the transient photocurrent and optical absorption kinetics have been…Kazuhiko Seki, Naoya Muramatsu, Tomoaki Miura et al.·Feb 19, 2023SaveLearn
Microscopic Energy Storage Mechanism of Dielectric Polymer-Coated SupercapacitorsSupercapacitors have been attracting significant attention as promising energy storage devices. However, the voltage window limitation associated with electrolyte solutions has hindered the…Weihang Gao, Teng Zhao, Shian Dong et al.·Feb 19, 2023SaveLearn
Thermo-osmosis in charged nanochannels: effects of surface charge and ionic strengthThermo-osmosis refers to fluid migration due to temperature gradient. The mechanistic understanding of thermo-osmosis in charged nano-porous media is still incomplete, while it is important for…Wei Qiang Chen, Andrey P Jivkov, Majid Sedighi·Feb 18, 2023SaveLearn
Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics SimulationsMolecular dynamics (MD) simulations enable the study of the motion of small and large (bio)molecules and the estimation of their conformational ensembles. The description of the environment (solvent)…Paul Katzberger, Sereina Riniker·Feb 18, 2023SaveLearn
LIGHT-SABRE hyperpolarizes 1-13C-pyruvate continuously, without magnetic field cyclingNuclear spin hyperpolarization enables real-time observation of metabolism and intermolecular interactions in vivo. 1-13C-Pyruvate is the leading hyperpolarized tracer currently under evaluation in…Andrey N. Pravdivtsev, Kai Buckenmaier, Nicolas Kempf et al.·Feb 18, 2023SaveLearn
Taming Multiple Binding Poses in Alchemical Binding Free Energy Prediction: the β-cyclodextrin Host-Guest SAMPL9 Blinded ChallengeWe apply the Alchemical Transfer Method (ATM) and a bespoke fixed partial charge force field to the SAMPL9 bCD host-guest binding free energy prediction challenge that comprises a combination of…Sheenam Khuttan, Solmaz Azimi, Joe Z. Wu et al.·Feb 16, 2023SaveLearn
Efficient removal of nanoplastics from synthetic wastewater using electrocoagulationNanoplastics are emerging contaminants that have now transformed into a worldwide environmental concern. It is a lesser-known fact that several emerging contaminants, such as bisphenol and perfluoro…Vishal Singh Pawak, Vijay A. Loganathan, Manigandan Sabapathy·Feb 16, 2023SaveLearn
How to find molecules with long-lasting charge migration?Under certain conditions, the ionization of a molecule may create a superposition of electronic states, leading to ultrafast electron dynamics. If controlled, this motion could be used in…Alan Scheidegger, Nikolay V. Golubev, Jiří Vaníček·Feb 16, 2023SaveLearn