TC++: First-principles calculation code for solids using the transcorrelated method

Ochi, Masayuki

doi:10.1016/j.cpc.2023.108687

Cited by 6 publications

(1 citation statement)

References 75 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…They also presented BiO versions of the Møller–Plesset perturbation theory at second order (MP2) and linearized coupled cluster singles and doubles (LCCSD) for the TC Hamiltonian. This method has been applied to small atoms and molecules, ,,, as well as to solid-state systems. ,− …”

Section: Introductionmentioning

confidence: 99%

Biorthonormal Orbital Optimization with a Cheap Core-Electron-Free Three-Body Correlation Factor for Quantum Monte Carlo and Transcorrelation

Ammar

Scemama

Giner

2023

J. Chem. Theory Comput.

View full text Add to dashboard Cite

We introduce a novel three-body correlation factor that is designed to vanish in the core region around each nucleus and approach a universal two-body correlation factor for valence electrons. The transcorrelated Hamiltonian is used to optimize the orbitals of a single Slater determinant within a biorthonormal framework. The Slater−Jastrow wave function is optimized on a set of atomic and molecular systems containing both second-row elements and 3d transition metal elements. The optimization of the correlation factor and the orbitals, along with an increase in the basis set, results in a systematic lowering of the variational Monte Carlo energy for all systems tested. Importantly, the optimal parameters of the correlation factor obtained for atomic systems can be transferred to molecules. Additionally, the present correlation factor is computationally efficient and uses a mixed analytical−numerical integration scheme that reduces the costly numerical integration from 6 to 3 .

show abstract

Section: Introductionmentioning

confidence: 99%

Biorthonormal Orbital Optimization with a Cheap Core-Electron-Free Three-Body Correlation Factor for Quantum Monte Carlo and Transcorrelation

Ammar

Scemama

Giner

2023

J. Chem. Theory Comput.

View full text Add to dashboard Cite

show abstract

Towards efficient quantum computing for quantum chemistry: reducing circuit complexity with transcorrelated and adaptive ansatz techniques

Magnusson,

Fitzpatrick,

Knecht

et al. 2024

Faraday Discuss.

View full text Add to dashboard Cite

show abstract

Transcorrelated coupled cluster methods. II. Molecular systems

Schraivogel

Christlmaier

Ríos

et al. 2023

The Journal of Chemical Physics

View full text Add to dashboard Cite

We demonstrate the accuracy of ground-state energies of the transcorrelated Hamiltonian, employing sophisticated Jastrow factors obtained from variational Monte Carlo, together with the coupled cluster and distinguishable cluster methods at the level of singles and doubles excitations. Our results show that already with the cc-pVTZ basis, the transcorrelated distinguishable cluster method gets close to the complete basis limit and near full configuration interaction quality values for relative energies of over thirty atoms and molecules. To gauge the performance in different correlation regimes, we also investigate the breaking of the nitrogen molecule with transcorrelated coupled cluster methods. Numerical evidence is presented to further justify an efficient way to incorporate the major effects coming from the three-body integrals without explicitly introducing them into the amplitude equations.

show abstract

TC++: First-principles calculation code for solids using the transcorrelated method

Cited by 6 publications

References 75 publications

Biorthonormal Orbital Optimization with a Cheap Core-Electron-Free Three-Body Correlation Factor for Quantum Monte Carlo and Transcorrelation

Biorthonormal Orbital Optimization with a Cheap Core-Electron-Free Three-Body Correlation Factor for Quantum Monte Carlo and Transcorrelation

Towards efficient quantum computing for quantum chemistry: reducing circuit complexity with transcorrelated and adaptive ansatz techniques

Transcorrelated coupled cluster methods. II. Molecular systems

Contact Info

Product

Resources

About