Perturbed atoms in molecules and solids: The PATMOS model

Røeggen, I.; Gao, Bin

doi:10.1063/1.4818577

Cited by 3 publications

(2 citation statements)

References 60 publications

(82 reference statements)

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“…Finally, we mention the Perturbed AToms in MOlecules and Solids (PATMOS) treatment, , wherein the atom is the basic unit and the correlation energy is evaluated as a sum of intra- and interatomic terms; it is considered to be particularly well-suited for periodic systems. A large and a small basis is associated with each atom, but otherwise PATMOS falls into a distinctly different category from what are usually regarded as dual basis methods.…”

Section: Introductionmentioning

confidence: 99%

Coupled Perturbation Theory Approach to Dual Basis Sets for Molecules and Solids. 1. General Theory and Application to Molecules

Maschio

2019

J. Chem. Theory Comput.

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We present a new coupled Hartree-Fock(HF)/Kohn-Sham DFT perturbation method that accounts for the effect of enlarging the basis set in electronic structure calculations.In contrast with previous approaches, our dual basis set treatment yields not only a correction for the total energy, but also for the orbital eigenvalues and density. The zero-th order solution is obtained from the projection of the small basis set coefficients.Diagonalization of the full Fock matrix in the large basis set is avoided. In this first paper of a series, we develop the theoretical foundations of our approach for molecules, including the coupled-perturbed equations through second order and the energy expressions through fourth order -as our method complies with Wigner's 2n + 1 rule. The first-order perturbation equation turns out to be uncoupled and odd-order terms in the energy expansion vanish.In calculations on simple molecules, our method recovers over 93% (84%) of the missing DFT(HF) energy when going from the cc-pVDZ to the aug-cc-pVDZ basis,

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Section: Introductionmentioning

confidence: 99%

Coupled Perturbation Theory Approach to Dual Basis Sets for Molecules and Solids. 1. General Theory and Application to Molecules

Maschio

2019

J. Chem. Theory Comput.

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“…The basis set for an atom should be very accurate in the near region of the corresponding nucleus and less accurate in the outer regions of the nucleus. One way of identifying perturbed atoms in a complex is the PATMOS model (Perturbed AToms in MOlecules and Solids) introduced by Røeggen and Gao 7 . This model is therefore the theoretical framework of our approach.…”

Section: Introductionmentioning

confidence: 99%

Combination of large and small basis sets in electronic structure calculations on large systems

Røeggen

Gao

2018

The Journal of Chemical Physics

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Two basis sets-a large and a small one-are associated with each nucleus of the system. Each atom has its own separate one-electron basis comprising the large basis set of the atom in question and the small basis sets for the partner atoms in the complex. The perturbed atoms in molecules and solids model is at core of the approach since it allows for the definition of perturbed atoms in a system. It is argued that this basis set approach should be particularly useful for periodic systems. Test calculations are performed on one-dimensional arrays of H and Li atoms. The ground-state energy per atom in the linear H array is determined versus bond length.

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On the origin of bonding in metals: lithium as a case study

Røeggen

Gao

2022

Molecular Physics

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Perturbed atoms in molecules and solids: The PATMOS model

Cited by 3 publications

References 60 publications

Coupled Perturbation Theory Approach to Dual Basis Sets for Molecules and Solids. 1. General Theory and Application to Molecules

Coupled Perturbation Theory Approach to Dual Basis Sets for Molecules and Solids. 1. General Theory and Application to Molecules

Combination of large and small basis sets in electronic structure calculations on large systems

On the origin of bonding in metals: lithium as a case study

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