An open‐source framework for analyzing N‐electron dynamics. II. Hybrid density functional theory/configuration interaction methodology
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24896
Abstract: In this contribution, we extend our framework for analyzing and visualizing correlated many‐electron dynamics to non‐variational, highly scalable electronic structure method. Specifically, an explicitly time‐dependent electronic wave packet is written as a linear combination of… read more here.
Keywords: electron dynamics; methodology; framework analyzing; chemistry ... See more keywords
Development of spin‐orbit coupling for stochastic configuration interaction techniques
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25110
Abstract: To perform spin‐orbit coupling calculations on atoms and molecules, good zeroth‐order wavefunctions are necessary. Here, we present the software development of the Monte Carlo Configuration Interaction (MCCI) method, to enable calculation of such properties, where… read more here.
Keywords: spin orbit; configuration interaction; orbit coupling;
On the synergy of matrix-isolation infrared spectroscopy and vibrational configuration interaction computations
Sign Up to like & getrecommendations! Published in 2020 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-020-02682-0
Abstract: The key feature of matrix-isolation infrared (MI-IR) spectroscopy is the isolation of single guest molecules in a host system at cryogenic conditions. The matrix mostly hinders rotation of the guest molecule, providing access to pure… read more here.
Keywords: matrix isolation; infrared spectroscopy; spectroscopy; configuration interaction ... See more keywords
Relativistic configuration interaction calculations of transitions for low-lying states in the helium isoelectronic sequence
Sign Up to like & getrecommendations! Published in 2020 at "Atomic Data and Nuclear Data Tables"
DOI: 10.1016/j.adt.2020.101344
Abstract: Abstract The excitation energy and the oscillator strength values have been computed for the 1 s 2 – 1 s 2 p , 1 s 2 s – 1 s 2 p , 1 s… read more here.
Keywords: configuration interaction; relativistic configuration; isoelectronic sequence; helium isoelectronic ... See more keywords
Flexible ansatz for N-body configuration interaction
Sign Up to like & getrecommendations! Published in 2021 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2021.113187
Abstract: Abstract We present a Flexible Ansatz for N-body Configuration Interaction (FANCI) that includes any multideterminant wavefunction. This ansatz is a generalization of the Configuration Interaction (CI) wavefunction, where the coefficients are replaced by a specified… read more here.
Keywords: configuration interaction; wavefunction; flexible ansatz;
Selected Configuration Interaction in a Basis of Cluster State Tensor Products.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00141
Abstract: Selected configuration interaction (SCI) methods are currently enjoying a resurgence due to several recent developments which improve either the overall computational efficiency or the compactness of the resulting SCI vector. These recent advances have made… read more here.
Keywords: configuration interaction; selected configuration; cluster; sci ... See more keywords
Second-Order Orbital Optimization with Large Active Spaces Using Adaptive Sampling Configuration Interaction (ASCI) and Its Application to Molecular Geometry Optimization.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c01292
Abstract: Recently, selected configuration interaction (SCI) methods that enable calculations with several tens of active orbitals have been developed. With the SCI subspace embedded in the mean field, molecular orbitals with an accuracy comparable to that… read more here.
Keywords: adaptive sampling; molecular geometry; geometry optimization; geometry ... See more keywords
Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.1c00081
Abstract: The present work is the second part in our three-part series on the comparison of many-particle representations for the selected configuration interaction (CI) method. In this work, we present benchmark calculations based on our selected… read more here.
Keywords: configuration; configuration interaction; benchmark calculations; particle representations ... See more keywords
Chembot: A Machine Learning Approach to Selective Configuration Interaction.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00196
Abstract: We introduce a machine learning-based approach to selective configuration interaction, dubbed Chembot, that utilizes many novel choices for its model design and training. These choices include the use of a support vector machine to select… read more here.
Keywords: chembot; configuration interaction; machine learning; configuration ... See more keywords
Vibrational Tunneling Spectra of Molecules with Asymmetric Wells: A Combined Vibrational Configuration Interaction and Instanton Approach
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00124
Abstract: A combined approach that uses the vibrational configuration interaction (VCI) and semiclassical instanton theory was developed to study vibrational tunneling spectra of molecules with multiple wells in full dimensionality. The method can be applied to… read more here.
Keywords: instanton; tunneling spectra; vibrational tunneling; configuration interaction ... See more keywords
GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00266
Abstract: GronOR is a program package for nonorthogonal configuration interaction calculations. Electronic wave functions are constructed in terms of antisymmetrized products of multiconfiguration molecular fragment wave functions. The computational complexity of the nonorthogonal methodologies implemented in… read more here.
Keywords: molecular fragment; fragment wave; configuration interaction; nonorthogonal configuration ... See more keywords