most citedRevisiting the Fermion Sign Problem from the Structure of Lee-Yang Zeros. I. The Form of Partition Function for Indistinguishable Particles and Its Zeros at 0~K

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physics.chem-ph2025

Variational free complement method with Gaussian complements

Cong Wang

The complement functions in the free complement (FC) method are constructed by decontracting the Gaussian expansions of the Slater functions formed by the initial wavefunction and…

physics.chem-ph2024

General-order open-shell coupled-cluster method with partial-spin adaptation II: further formulations, simplifications, implementations, and numerical results

Cong Wang

This is a continuation of the previous work (arXiv:2403.10128). Additional aspects such as linear combinations of projections and hash-table canonicalizations are described. Implem…

physics.chem-ph2024

General-order open-shell coupled-cluster method with partial spin adaptation I: formulations

Cong Wang

A general-order open-shell coupled-cluster method based on spatial orbitals is formulated. The method is an extension of the partial-spin adaptation (PSA) scheme from Janssen and S…