Journal ArticleDOI
A Locality Analysis of the Divide-Expand-Consolidate Coupled Cluster Amplitude Equations.
TLDR
The locality analysis shows that a CC calculation on a large molecular system may be carried out in terms of CC calculations on small orbital fragments of the total molecular system, where the sizes of the orbital fragment spaces are determined in a black box manner to ensure that the CC correlation energy is calculated to a preset energy threshold.Abstract:
We present a thorough locality analysis of the divide-expand-consolidate amplitude equations for second-order Moller-Plesset perturbation theory and the coupled cluster singles doubles (CCSD) model, which demonstrates that the amplitude equations are local when expressed in terms of a set of local occupied and local unoccupied Hartree-Fock orbitals, such as the least-change molecular basis. The locality analysis thus shows that a CC calculation on a large molecular system may be carried out in terms of CC calculations on small orbital fragments of the total molecular system, where the sizes of the orbital fragment spaces are determined in a black box manner to ensure that the CC correlation energy is calculated to a preset energy threshold. A practical implementation of the locality analysis is described, and numerical results are presented, which demonstrate that both the orbital fragment sizes and the relative energy error compared to a full CC calculation are independent of the molecular system size.read more
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Journal ArticleDOI
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory.
TL;DR: The high-spin open- shell variant of the N-electron valence perturbation theory formalism is employed to define the initial guess wave function, and consequently also the open-shell PNOs, and it is shown that, with the default PNO truncation parameters, approximately 99.9% of the total CCSD correlation energy is recovered for open- shells, which is comparable to the performance of the method for closed-shells.
Journal ArticleDOI
Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory
Dimitrios G. Liakos,Frank Neese +1 more
TL;DR: The purpose of this article is to evaluate the cost vs accuracy ratio of DLPNO-CCSD(T) against modern DFT (including the PBE, B3LYP, M06-2X, B2PLYP, and B2GP-PLYP functionals and, where applicable, their van der Waals corrected counterparts).
Journal ArticleDOI
Explicitly correlated local coupled-cluster methods using pair natural orbitals
Qianli Ma,Hans-Joachim Werner +1 more
TL;DR: In this paper, explicitly correlated local coupled-cluster methods (PNO•LCCSD(T)•F12) are reviewed and extensive benchmarks for reaction energies and intermolecular interaction energies are presented, in which the convergence of the results with respect to all local approximations is studied.
Journal ArticleDOI
SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory
TL;DR: This work develops a linear scaling "partially contracted" NEVPT2 method that discourages the strong contraction scheme as a basis for local correlation methods due to its non-invariance with respect to rotations in the inactive and external subspaces and features a highly efficient "electron pair prescreening" that skips the negligible inactive pairs.
Journal ArticleDOI
Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD)
TL;DR: A well-parallelized local singles and doubles coupled-cluster (LCCSD) method using pair natural virtual orbitals (PNOs) using a hierarchy of close, weak, and distant pairs, based on pair energies evaluated by local Møller-Plesset perturbation theory (LMP2).
References
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Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems
TL;DR: The Gleichungen, die sich fur ψi(χ) ergeben, enthalten „Austauschglieder“ and konnen als Eulersche GleICHungen eines dreidimensionalen Variationsproblems with der Energie als Wirkungsintegral [Formel (93] aufgefast werden as discussed by the authors.
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A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions
János Pipek,Paul G. Mezey +1 more
TL;DR: In this article, a new intrinsic localization algorithm based on a recently developed mathematical measure of localization is proposed, which is adaptable for both ab initio and semi-empirical methods, even in those cases where the exact form of the atomic basis functions is not defined.
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Linear scaling electronic structure methods
TL;DR: In this paper, the physical decay properties of the density matrix were studied for both metals and insulators, and several strategies for constructing O(N) algorithms were presented and critically examined.
Journal ArticleDOI
The Wave Mechanics of an Atom with a Non-Coulomb Central Field. Part I. Theory and Methods
TL;DR: In this article, the characteristic values and functions of the wave equation of Schrodinger for a non-Coulomb central field were determined for the case where the potential is given as a function of the distance r from the nucleus.