An Analysis of Regularized Second-Order Energy Expressions in the Context of Post-HF and KS-DFT Calculations: What Do We Gain and What Do We Lose? DOI Creative Commons

Igor Sawicki,

Vincenzo Triglione, Subrata Jana

и другие.

Journal of Chemical Theory and Computation, Год журнала: 2025, Номер unknown

Опубликована: Март 6, 2025

Møller-Plesset second-order (MP2) perturbation energy expression has been a workhorse for quantum chemistry methods many years due to its very appealing accuracy/cost ratio compared more advanced methods. It widely utilized in the post-Hartree-Fock (post-HF) calculations and Kohn-Sham density functional theory (KS-DFT) define, e.g., double-hybrid class of approximations. Although list successful applications MP2 method is quite long, it suffers from various limitations, strongly correlated systems, divergence small gap or overestimation binding energies large noncovalently bonded species. In this work, we analyze few most commonly forms regularized correlation context post-HF KS-DFT calculations. To end, perform tests model homogeneous electron gas, one-dimensional Hubbard model, Harmonium atoms, some real-life examples, trace back advantages disadvantages these formulas, providing practical guidelines their utilization everyday chemical

Язык: Английский

An Analysis of Regularized Second-Order Energy Expressions in the Context of Post-HF and KS-DFT Calculations: What Do We Gain and What Do We Lose? DOI Creative Commons

Igor Sawicki,

Vincenzo Triglione, Subrata Jana

и другие.

Journal of Chemical Theory and Computation, Год журнала: 2025, Номер unknown

Опубликована: Март 6, 2025

Møller-Plesset second-order (MP2) perturbation energy expression has been a workhorse for quantum chemistry methods many years due to its very appealing accuracy/cost ratio compared more advanced methods. It widely utilized in the post-Hartree-Fock (post-HF) calculations and Kohn-Sham density functional theory (KS-DFT) define, e.g., double-hybrid class of approximations. Although list successful applications MP2 method is quite long, it suffers from various limitations, strongly correlated systems, divergence small gap or overestimation binding energies large noncovalently bonded species. In this work, we analyze few most commonly forms regularized correlation context post-HF KS-DFT calculations. To end, perform tests model homogeneous electron gas, one-dimensional Hubbard model, Harmonium atoms, some real-life examples, trace back advantages disadvantages these formulas, providing practical guidelines their utilization everyday chemical

Язык: Английский

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