Low complexity algorithms for density functional electronic structure calculations

by S. Goedecker

Publisher: Cornell Theory Center, Cornell University in Ithaca, N.Y

Written in English
Published: Pages: 12 Downloads: 495
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Edition Notes

StatementStefan Goedecker.
SeriesTechnical report / Cornell Theory Center -- CTC93TR148., Technical report (Cornell Theory Center) -- 148.
ContributionsCornell Theory Center.
The Physical Object
Pagination12, [3] p. :
Number of Pages12
ID Numbers
Open LibraryOL19224778M

A Tensor-product approach for large scale electronic structure calculations using Kohn–Sham density functional theory. Quantum-mechanical calculations based on Kohn–Sham density functional theory (DFT) played a significant role in accurately predicting various aspects of .   Accurate large-scale first principles calculations based on density functional theory (DFT) in metallic systems are prohibitively expensive due to the asymptotic cubic scaling computational complexity with number of electrons. methods in electronic structure calculations, Rep. Prog. Phys. 75(3) () X. Huang, Y. Saad, J. R. Based on the genetic algorithm (GA) incorporated with density functional theory (DFT) calculations, the structural and electronic properties of neutral and charged arsenic clusters As n (n = 2–24) are investigated. The size-dependent physical properties of neutral clusters, such as the binding energy, HOMO-LUMO gap, and second difference of.   In this paper, the uplink information-coupled polar-coded sparse code multiple access (PC-SCMA) system is proposed. For this system, we first design the encoding method of systematic joint parity check and CRC-aided (PCCA) polar code. Using the systematic PCCA-polar code as base code, the partially information-coupled (PIC) polar code is constructed. Then, a joint iterative detection and.

  Electronic Structure Theory > Density Functional Theory; (post‐HF) electronic structure theory calculations of finite and periodic systems and (b) we have developed a C++ code of manageable size and complexity that writes the extensive compile‐stage source code. All things considered, we believe we have put ourselves in a position. The NLO properties of superalkalis‐doped OM 3 @GYs (M = Li, Na, and K; GYs include GY, GDY, and GTY) have been systematically investigated by density functional theory. The atomic number of the alkali atom and pore size of the GY play an extremely important role in enhancing first hyperpolarizabilities (β 0) of the doped combination of OLi 3 with large pore size GTY . Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids. It is necessary because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation. Large-scale electronic structure calculations usually involve huge nonlinear eigenvalue problems. A method for solving these problems without employing expensive eigenvalue decompositions of the Fock matrix is presented in this work. The sparsity of the input and output matrices is preserved at every iteration, and the memory required by the algorithm scales linearly with the number of atoms.

The calculation of Hartree−Fock exchange (HFX) is computationally demanding for large systems described with high-quality basis sets. In this work, we show that excellent performance and good accuracy can nevertheless be obtained if an auxiliary density matrix is employed for the HFX calculation. Several schemes to derive an auxiliary density matrix from a high-quality density matrix . Methods which improve upon the computational cost and general stability of conventional structure optimization and electronic structure algorithms would be widely appreciated. In this area of research, we focus on developing fast, efficient methods for the accurate calculations of both ground and excited state molecular properties. Density Functional Theory ∗ C. Bekas, E. Kokiopoulou, Yousef Saad Computer Science & Engineering Dept. University of Minnesota, Twin Cities. {bekas,kokiopou,saad}@ J Abstract The most expensive part of all Electronic Structure Calculations based on Density Functional The-. Low-rank approximation is the key to reduce the complexity of the computation. We plan to develop efficient algorithms for solving this type of problem. Non-Hermitian eigenvalue problems often arise in linear response (perturbation) calculations.

Low complexity algorithms for density functional electronic structure calculations by S. Goedecker Download PDF EPUB FB2

Electronic structure calculations which are based on Wannier, like localized orbitals or the related density matrix, are an alternative to conventional calculations based on extended orbitals.

For large systems this approach is potentially faster since it offers O(N) scaling with respect to the number of atoms in the by: Key words. density functional model, electronic structure calculation, gradient-type methods, nonlinear eigenvalue problem, total energy minimization AMS subject classi cation.

65N25, 65N30, 65N50, 90C30 1. Introduction. Electronic structure calculations have been widely used inAuthor: Xin Zhang, Jinwei Zhu, Zaiwen Wen, Aihui Zhou. Tis ournal is c te Owner Societies 21 Phys.

Chem. Chem. Phys., 21 15, Cite tis Phys. Chem. hem. Phys.,15, 39 Computational complexity in electronic structure James Daniel Whitfield,*abc Peter John Loved and Ala´n Aspuru-Guzik*e In quantum chemistry, the price paid by all known efficient model chemistries is either the truncation of.

A low-complexity method to perform self-consistent electronic structure calculations using the Kohn-Sham formalism of density functional theory is presented. Localization constraints are neither imposed nor required, thereby allowing direct comparison with conventional cubically scaling algorithms.

To our knowledge, the method has, to date, the lowest complexity of any algorithm for Cited by: 5. Algorithms for electronic structure calculations: Density functional theory (DFT) is the most widely used ab initio method in material simulations.

DFT can be used to calculate the electronic structure, the charge density, the total energy and the atomic forces of a material system, and with the advance of new algorithms and supercomputers, DFT.

Hartree-Fock and density functional theory are discussed. ing of difficult instances of electronic structure calculations. for a complexity class means if an algorithm can solve this. clever algorithms, density-functional calculations can be performed on current computers for large systems with several hundred atoms in a unit cell or a molecule.

The microscopic insight gained from density functional calculations is a major source of progress in solid state physics, chemistry, material science, and biology. Key words. density functional theory, all-electron calculations, orthogonalization-free, parallel algorithm AMS subject classifications.

Low complexity algorithms for density functional electronic structure calculations book 35Q55, 65N30, 90C06 1. Introduction. We aim to find the ground state solution of a molecular system from all-electron calculations. In view of Kohn–Sham density functional theory (KSDFT) [19].

() Kinetic energy density for orbital-free density functional calculations by axiomatic approach. International Journal of Quantum Chemistrye () A symmetric structure-preserving ΓQR algorithm for linear response eigenvalue problems. Density functional theory (DFT) has been used in many fields of the physical sciences, but none so successfully as in the solid state.

From its origins in condensed matter physics, it has expanded into materials science, high-pressure physics and mineralogy, solid-state chemistry and more, powering entire computational subdisciplines.

Electronic structure theory calculations using the Density Functional Theory (DFT) approach are widely used to compute and understand the chemical and physical properties of molecules and materials. The study of metallic systems, in particular, is an important area for the employment of DFT simulations as there is a broad range of practical applications.

We present a complete linear scaling method for hybrid Kohn−Sham density functional theory electronic structure calculations and demonstrate its performance. Particular attention is given to the linear scaling computation of the Kohn−Sham exchange-correlation matrix directly in sparse form within the generalized gradient approximation.

The described method makes efficient use of sparse. Enforcing the orthogonality of approximate wavefunctions becomes one of the dominant computational kernels in planewave based Density Functional Theory electronic structure calculations that involve thousands of atoms.

In this context, algorithms that enjoy both excellent scalability and single processor performance properties are much needed. In this paper we present block versions of the. A linear-scaling algorithm has been developed to perform large-scale molecular-dynamics (MD) simulations, in which interatomic forces are computed quantum mechanically in the framework of the density functional theory.A divide-and-conquer algorithm is used to compute the electronic structure, where non-additive contribution to the kinetic energy is included with an.

Three novel structures of 9,anthracene amino acid conjugates have been determined by combination of single crystal and powder X-ray diffraction measurements, pseudopotential plane wave DFT optimizations and 13 C solid state NMR spectroscopy, including GIPAW calculation of the NMR parameters.

All three structures show anti-conformation of amino acid side chains attached to the. Starting from a properly chosen reference density ρ 0 (e.g., superposition of neutral atomic densities), the ground state density is then represented by this reference, as perturbed by density fluctuations: ρ r = ρ 0 r + δ ρ r.

The total energy expression then expands the energy functional in a Taylor series up to third order. Electronic structure calculation with full account of many-body bounds on the complexity of these algorithms is very demanding. help characterize the complexity of density functional. 1. Motivation and significance.

Kohn–Sham Density Functional Theory (DFT), is one of the most widely used electronic structure theories for understanding and predicting materials properties from the first principles of quantum mechanics, without the need for any empirical or adjustable popularity of DFT can be attributed to its high accuracy to cost ratio when compared.

tation of the electronic structure of large, non-periodic systems with hun-dreds or thousands of atoms. Density functional theory (DFT) as formu-lated by Hohenberg, Kohn and Sham [12, 20] is widely used to compute the ground state properties and electronic structure for a wide range of materi-als.

Density Functional Theory (DFT) calculations with computational effort which increases linearly with the number of atoms “ Low complexity algorithms for electronic structure calculations,” J. Comput. Phys. Krylov-subspace method for large-scale ab initio electronic structure calculations,” Phys.

Rev. B 74(24), of low complexity and scalable new algorithms in the past decade, it is now possible to carry out electronic structure calculations for systems with tens of thousands of atoms, even for di cult metallic systems (i.e.

systems. Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed this theory, the properties of a many-electron system can be determined by using.

This book provides a self-contained, mathematically oriented introduction to the subject and its associated algorithms and analysis. It will help applied mathematics students and researchers with minimal background in physics understand the basics of electronic structure theory and prepare them to conduct research in this area.

Density functional theory calculations were carried out for three entropic rocksalt oxides, (Mg Co Ni Cu Zn )Otermed J14, and J14 + Li and J14 + Sc, to understand the role of charge neutrality and electronic states on their properties, and to probe whether simple expressions may exist that predict stability.

The calculations predict that the average lattice constants. The structure, stability, and electronic properties of a series of zirconia nanoparticles between and 2 nm in size, (ZrO 2±x) n within the n = 13 to n = 85 range, have been investigated through density functional theory (DFT) based calculations.

On the methodological side we compare results obtained with standard DFT functionals with the DFT+U approach and with hybrid functionals. The property calculator is used to calculate the objective function during optimization.

It can be any open-source, commercial, or homemade tool for thermal transport property calculations. Examples include density functional theory, 77 K. This book provides a self-contained, mathematically oriented introduction to the subject and its associated algorithms and analysis.

It aims at helping applied mathematics students and researchers with minimal background in physics understand the basics of electronic structure theory, and be prepared to conduct research in this area.

Complexity. Running Time. Description. constant. O(1) It takes a constant number of steps for performing a given operation (for example 1, 5, 10 or other number) and this count does not depend on the size of the input data.

logarithmic. O(log(N)) It takes the order of log(N) steps, where the base of the logarithm is most often 2, for performing a given operation on N elements.

Density functional theory (DFT) has become a basic tool for the study of electronic structure of matter, in which the Hohenberg–Kohn theorem plays a fundamental role in the development of DFT. Request PDF | Tucker-tensor algorithm for large-scale Kohn-Sham density functional theory calculations | In this work, we propose a systematic way of computing a low-rank globally adapted.

Toggle navigation News. Recent preprints.Now, this algorithm will have a Logarithmic Time Complexity. The running time of the algorithm is proportional to the number of times N can be divided by 2(N is high-low here).

This is because the algorithm divides the working area in half with each iteration.Electronic Structure Calculations with Dynamical Mean–Field Theory: A Spectral Density Functional Approach G.

Kotliar 1,6, S. Y. Savrasov2, K. Haule 4, V. S. Oudovenko 3, O. Parcollet5 and C.A. Marianetti1 1Department of Physics and Astronomy and Center for Condensed Matter Theory, Rutgers University, Piscataway, NJ –