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We consider wavefunctions built from antisymmetrized products of two-electron wavefunctions (geminals), which is arguably the simplest extension of the antisymmetrized product of one-electron wavefunctions (orbitals) (i.e., a Slater determinant).
View Article and Find Full Text PDFRemoving Basis Set Incompleteness Error in Finite-Temperature Electronic Structure Calculations: Two-Electron Systems.
J Phys Chem A
December 2024
Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, United States.
We investigate the basis-set-size dependence for quantities related to interacting electrons in the canonical ensemble. Calculations are performed using exact diagonalization (finite temperature full configuration interaction method) on two-electron model systems─the uniform electron gas (UEG) and the helium atom. Our data reproduce previous observations of a competition for how the internal energy converges between the ground-state correlation energy and the high-temperature kinetic energy.
View Article and Find Full Text PDFArticle Synopsis
- Electron correlation (EC) is vital in multi-electron systems and affects dynamic processes, particularly in strong laser-induced bound-bound transitions (BBT).
- Using helium as a simple two-electron model, we employed the HeTDSE code to analyze bound state energy levels and transition dipole moments (TDMs), both with and without EC.
- The results show that EC notably alters energy levels and TDMs, enhancing the likelihood of resonance transitions, though it does not change the quantum pathways of these transitions.
Heats of formation on the way from BH to BH: thermochemical consequences of multicenter bonding in and DFT methods.
Dalton Trans
December 2024
Institute of Inorganic Chemistry of the Czech Academy of Sciences, Husinec-Řež 250 68, Czech Republic.
The objective of this study is to evaluate the effectiveness of various computational methods in reproducing the experimental heats of formation of boron hydrides using the atomization energy approach. The results have demonstrated that the empirical dispersion combined with the BJ damping function provided too large intramolecular dispersion energies, thereby compromising the accuracy of the outcomes produced by the DFT-D3 methods. Additionally, the CCSD(T) method has reproduced the experimental values only when combined with a basis set optimized for an accurate description of the core-valence correlation effect.
View Article and Find Full Text PDFPyCI: A Python-scriptable library for arbitrary determinant CI.
J Chem Phys
October 2024
Department of Chemistry and Chemical Biology, McMaster University, 1280 Main St. West, Hamilton, Ontario L8S 4M1, Canada.
PyCI is a free and open-source Python library for setting up and running arbitrary determinant-driven configuration interaction (CI) computations, as well as their generalizations to cases where the coefficients of the determinant are nonlinear functions of optimizable parameters. PyCI also includes functionality for computing the residual correlation energy, along with the ability to compute spin-polarized one- and two-electron (transition) reduced density matrices. PyCI was originally intended to replace the ab initio quantum chemistry functionality in the HORTON library but emerged as a standalone research tool, primarily intended to aid in method development, while maintaining high performance so that it is suitable for practical calculations.
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