Density functional triple jumping

Deng, Jia; Gilbert, Andrew T. B.; Gill, Peter M. W.

doi:10.1039/c0cp00242a

Cited by 15 publications

(18 citation statements)

References 34 publications

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“…From a good reference, the HF perturbation theory approach [135,136] provides more accurate corrections even at first order, and is also applicable to DFT calculations. Not only jumps in basis set, but also in the choice of quadrature grid, and density functional itself are possible via the 'triple jumping' approach [137].…”

Section: Algorithm Developmentsmentioning

confidence: 99%

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Shao¹,

Gan²,

Epifanovsky³

et al. 2014

Molecular Physics

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2,746

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A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and openshell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr 2 dimer, exploring zeolitecatalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.Keywords quantum chemistry, software, electronic structure theory, density functional theory, electron correlation, computational modelling, Q-Chem Disciplines Chemistry CommentsThis article is from Molecular Physics: An International Journal at the Interface Between Chemistry and Physics 113 (2015): 184, doi:10.1080/00268976.2014. RightsWorks produced by employees of the U.S. Government as part of their official duties are not copyrighted within the U.S. The content of this document is not copyrighted. Authors 185A summary of the technical advances that are incorporated in the fourth major release of the Q-CHEM quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly corre...

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Section: Algorithm Developmentsmentioning

confidence: 99%

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Shao¹,

Gan²,

Epifanovsky³

et al. 2014

Molecular Physics

Self Cite

2,746

2,077

View full text Add to dashboard Cite

show abstract

“…Significant computational saving arises in avoiding self-consistent field (SCF) procedure of iterating the time-consuming evaluation of Fock matrix in large basis representation as well as its large-dimensional diagonalization. Several other developments along this direction have been reported, such as dual-basis scheme [7][8][9][10][11][12][13][14][15][16][17][18][19][20][21], dual-grid scheme [22], dual-functional perturbation correction [23], etc.…”

Section: Introductionmentioning

confidence: 98%

A dual-level approach to four-component relativistic density-functional theory

Mizukami

Nakajima

Hirao

et al. 2011

Chemical Physics Letters

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“…Construction of the initial guess state for SCF calculations from low‐level, truncated, or fragmented calculations has been widely practiced for atom‐centered basis sets . Analogously, we developed a new initial guess method specialized for grid‐based density functional theory (DFT) calculations and implemented it in a grid‐based DFT code.…”

Section: Introductionmentioning

confidence: 99%

Improvement of initial guess via grid‐cutting for efficient grid‐based density functional calculations

Choi

Kang

Kim

et al. 2016

Int J of Quantum Chemistry

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We introduced an efficient initial guess method, namely the grid-cutting, which is specialized for grid-based density functional theory (DFT) calculations. It produces initial density and orbitals through pre-DFT calculations in an inner simulation box made by cutting out the outer region of a full-size one. To assess its performance, we carried out DFT calculations for small molecules included in the G2-1 set and two large molecules with various combinations of mixing and diagonalization conditions, relative size of the inner box, and grid spacing. For all cases, the grid-cutting method was more efficient than conventional ones such as extended H€ uckel, superposition of atomic densities, and linear combination of atomic orbitals. For instance, it was about 20% faster in computational time and about 45% smaller in the number of self-consistent-field cycles than the superposition of atomic densities because it provided high-quality initial density and orbitals closer to the corresponding fully converged values. In addition, it showed good performance for non-Coulombic model systems such as harmonic oscillator. K E Y W O R D Sdensity functional theory, grid method, initial guess

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Density functional triple jumping

Cited by 15 publications

References 34 publications

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

A dual-level approach to four-component relativistic density-functional theory

Improvement of initial guess via grid‐cutting for efficient grid‐based density functional calculations

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