標(biāo)題: Titlebook: Linear-Scaling Techniques in Computational Chemistry and Physics; Methods and Applicat Robert Zalesny,Manthos G. Papadopoulos,Jerzy Leszc B [打印本頁] 作者: 分類 時間: 2025-3-21 17:44
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書目名稱Linear-Scaling Techniques in Computational Chemistry and Physics讀者反饋學(xué)科排名
作者: MONY 時間: 2025-3-21 23:34
Takeshi Nagata,Dmitri G. Fedorov,Kazuo Kitaura.Makes extensive use of historical data to illustrate both l.Forecasting—the art and science of predicting future outcomes—has become a crucial skill in business and economic analysis. This volume introduces the reader to the tools, methods, and techniques of forecasting, specifically as they apply 作者: endoscopy 時間: 2025-3-22 04:05 作者: Delirium 時間: 2025-3-22 08:24
Péter R. Surján,ágnes Szabadose reader to the tools, methods, and techniques of forecasting, specifically as they apply to financial and investing decisions. With an emphasis on "earnings per share" (eps), the author presents a data-oriented text on financial forecasting, understanding financial data, assessing firm financial st作者: Communal 時間: 2025-3-22 11:18
Masato Kobayashi,Hiromi Nakaie reader to the tools, methods, and techniques of forecasting, specifically as they apply to financial and investing decisions. With an emphasis on "earnings per share" (eps), the author presents a data-oriented text on financial forecasting, understanding financial data, assessing firm financial st作者: 愉快嗎 時間: 2025-3-22 13:11
Paul G. Mezeye reader to the tools, methods, and techniques of forecasting, specifically as they apply to financial and investing decisions. With an emphasis on "earnings per share" (eps), the author presents a data-oriented text on financial forecasting, understanding financial data, assessing firm financial st作者: Aggressive 時間: 2025-3-22 18:18
Zsolt Szekeres,Paul G. Mezey.Makes extensive use of historical data to illustrate both l.Forecasting—the art and science of predicting future outcomes—has become a crucial skill in business and economic analysis. This volume introduces the reader to the tools, methods, and techniques of forecasting, specifically as they apply 作者: Aggregate 時間: 2025-3-22 21:36
Simon M. Eckard,Andrea Frank,Ionut Onila,Thomas E. Exner.Makes extensive use of historical data to illustrate both l.Forecasting—the art and science of predicting future outcomes—has become a crucial skill in business and economic analysis. This volume introduces the reader to the tools, methods, and techniques of forecasting, specifically as they apply 作者: 不足的東西 時間: 2025-3-23 04:13 作者: 聯(lián)想 時間: 2025-3-23 05:57 作者: 令人苦惱 時間: 2025-3-23 09:43
Frank Neesee reader to the tools, methods, and techniques of forecasting, specifically as they apply to financial and investing decisions. With an emphasis on "earnings per share" (eps), the author presents a data-oriented text on financial forecasting, understanding financial data, assessing firm financial st作者: concise 時間: 2025-3-23 15:49
Emanuel H. Rubensson,Elias Rudberg,Pawel Salekonsists of numerous step-by-step tutorials for quick understThis textbook covers the basic concepts and applications of finite element analysis. It is specifically aimed at introducing this advanced topic to undergraduate-level engineering students and practicing engineers in a lucid manner. It also作者: insidious 時間: 2025-3-23 19:29 作者: 分離 時間: 2025-3-23 23:20
Plane-Wave Based Low-Scaling Electronic Structure Methods for Molecules,lations, the Coulomb interaction. The separability of the inverse distance operator allows the efficient calculation of the Coulomb potential in momentum space. Using the Fast Fourier Transform, this can be converted to the real space in essentially linearly scaling time. Plane wave expansions are p作者: 思想上升 時間: 2025-3-24 05:16
Mathematical Formulation of the Fragment Molecular Orbital Method,ing from . .…?. . to a nearly linear scaling, where . is the system size. FMO provides an accurate treatment of large molecules such as proteins and molecular clusters, and it can be efficiently parallelized to achieve high scaling on massively parallel computers. The main purpose of this chapter is作者: Frequency-Range 時間: 2025-3-24 09:10
,Linear Scaling Second Order M?ller Plesset Perturbation Theory,e methods to large systems in spite of the very impressive advances in computer technology over the past decades. Clearly, this problem cannot be solved with improvements of computers alone, and new methods reducing the power law scaling to one or near one must be developed. In this chapter some lin作者: Magisterial 時間: 2025-3-24 12:22 作者: Kernel 時間: 2025-3-24 17:49
Divide-and-Conquer Approaches to Quantum Chemistry: Theory and Implementation,able without charge. In this Chapter, we summarized recent developments in the DC methods, namely, the density-matrix-based DC self-consistent field (SCF) and the DC-based post-SCF electron correlation methods. Especially, the DC-based post-SCF calculation is considerably efficient, i.e., its comput作者: 不如樂死去 時間: 2025-3-24 22:46 作者: ANIM 時間: 2025-3-25 00:55
Fragmentation Selection Strategies in Linear Scaling Methods,, with special emphasis on fragmentation based on the properties of molecular electron densities. The special significance of functional groups in fragment selection, the concept and use of delocalized fragments, the “Procrustes Fragmentation” and “Multi-Procrustes Fragmentation” schemes, and the ut作者: Chronological 時間: 2025-3-25 07:00 作者: Hectic 時間: 2025-3-25 07:50
Elongation Method: Towards Linear Scaling for Electronic Structure of Random Polymers and other Qua-one-dimensional systems. Linear scaling is achieved through two key computational features: (1) regional localization of molecular orbitals; and (2) a two-electron integral cutoff technique combined with quantum fast multipole evaluation of non-negligible long-range integrals. The accuracy and timi作者: Diuretic 時間: 2025-3-25 14:21 作者: ALB 時間: 2025-3-25 17:13 作者: DIKE 時間: 2025-3-25 21:31
Methods for Hartree-Fock and Density Functional Theory Electronic Structure Calculations with Linearly with system size. We focus on the Hartree-Fock and density functional theories and calculations using Gaussian basis sets. However, many of the approaches discussed here are applicable also for other methods and for any local basis. Particular attention is directed towards error control and how 作者: 開始從未 時間: 2025-3-26 01:19 作者: 連系 時間: 2025-3-26 05:42
Local Approximations for an Efficient and Accurate Treatment of Electron Correlation and Electron Em of ab initio programs, are reviewed. Recent improvements in the performance of the local method resulting from an implementation of the density-fitting technique for all electron-repulsion integrals are discussed. Local fitting approximations lead to linear scaling of CPU time and disk space with 作者: AXIOM 時間: 2025-3-26 11:56
The Linear Scaling Semiempirical LocalSCF Method and the Variational Finite LMO Approximation,M) methods to computational studies of biomolecules it is necessary to significantly reduce their resource requirement. In this light semiempirical QM methods are particularly encouraging because of their modest computational cost combined with potentially high accuracy. However, even semiempirical 作者: Allure 時間: 2025-3-26 13:32 作者: 衰老 時間: 2025-3-26 19:29 作者: 運(yùn)氣 時間: 2025-3-26 21:25
Challenges and Advances in Computational Chemistry and Physicshttp://image.papertrans.cn/l/image/586484.jpg作者: Amendment 時間: 2025-3-27 01:10
978-94-007-3556-9Springer Science+Business Media B.V. 2011作者: 無法破譯 時間: 2025-3-27 06:05 作者: 討人喜歡 時間: 2025-3-27 11:24 作者: Original 時間: 2025-3-27 14:10
Plane-Wave Based Low-Scaling Electronic Structure Methods for Molecules,eriodic, and are better suited for infinite periodic systems than for molecules. Nevertheless, they can be successfully applied to molecules, and lead to large performance gains. The open problems in the field are discussed.作者: STELL 時間: 2025-3-27 20:49
Divide-and-Conquer Approaches to Quantum Chemistry: Theory and Implementation,ational time achieves near-linear scaling with respect to the system size [.(..)] and the required memory and scratch sizes are hardly dependent on the system size [.(..)]. Numerical assessments also revealed the reliability of the DC methods.作者: BILK 時間: 2025-3-27 22:52 作者: neutral-posture 時間: 2025-3-28 02:53 作者: aquatic 時間: 2025-3-28 07:14
Some Thoughts on the Scope of Linear Scaling Self-Consistent Field Electronic Structure Methods, up to about 100 or 200 atoms. In particular, it is important to test new algorithms with respect to their efficiency in conjunction with basis sets and integral thresholds that are appropriate for actual application work. Some numerical examples for efficiency and accuracy of the methods that are discussed are provided.作者: 誘拐 時間: 2025-3-28 13:41 作者: candle 時間: 2025-3-28 14:52
Perturbative Approximations to Avoid Matrix Diagonalization,used to initialize the density matrix iteration at the next step. Electron correlation methods based on the Hartree-Fock density matrix, without making reference to molecular orbitals are commented on.作者: CLASP 時間: 2025-3-28 20:44 作者: Entirety 時間: 2025-3-29 00:43 作者: ostensible 時間: 2025-3-29 05:53
Density Matrix Methods in Linear Scaling Electronic Structure Theory,ncreases exponentially with the number of iterations and the computational cost scales only linearly with the system size for sufficiently large sparse matrix representations. The methods are illustrated using simple models that are suitable for small numerical experiments.作者: 職業(yè) 時間: 2025-3-29 09:39
2542-4491 ications in chemistry and physics. In order to meet the needs of a broad community of chemists and physicists, the book focuses on recent advances that extended the scope of possible exploitations of the theory. ..The first chapter provides an overview of the present state of the linear-scaling meth作者: Aqueous-Humor 時間: 2025-3-29 14:42 作者: 紋章 時間: 2025-3-29 16:54 作者: CANE 時間: 2025-3-29 23:40
Approximations of Long-Range Interactions in Fragment-Based Quantum Chemical Approaches,s, and proposed solutions are discussed. Finally, with the fragment-based adjustable density matrix assembler (ADMA) method as example, the capacities but also some limitations of the presented approaches will be presented using different test systems.作者: 倫理學(xué) 時間: 2025-3-30 01:41 作者: Flu表流動 時間: 2025-3-30 07:33 作者: 積云 時間: 2025-3-30 08:16 作者: Etching 時間: 2025-3-30 15:39
Local Approximations for an Efficient and Accurate Treatment of Electron Correlation and Electron EOM-CCSD and CC2 theories, as well as a local description of first- and second-order molecular properties are also discussed. Finally, we present some illustrative applications of the outlined methods.作者: 虛情假意 時間: 2025-3-30 19:04
The Linear Scaling Semiempirical LocalSCF Method and the Variational Finite LMO Approximation,sis of compact molecular orbitals using constrained atomic orbital expansion (CMO). Gradual release of the expansion constraints leads to determination of the theoretically most localized solution under small non-orthogonality of CMOs. Validation tests confirm good agreement of the LocalSCF method w作者: BOOST 時間: 2025-3-31 00:40 作者: Concrete 時間: 2025-3-31 03:30 作者: 控訴 時間: 2025-3-31 05:54
Robert Zalesny,Manthos G. Papadopoulos,Jerzy Leszc作者: 蕁麻 時間: 2025-3-31 10:44 作者: FLAG 時間: 2025-3-31 17:24 作者: 小故事 時間: 2025-3-31 19:36
Péter R. Surján,ágnes Szabadosal smoothing and time series model estimations. Subsequent chapters examine the composite index of leading economic indicators (LEI); review financial statement analysis and mean-variance efficient portfolios; and assess the effectiveness of analysts’ earnings forecasts. Using data from such firms a作者: 察覺 時間: 2025-3-31 23:06 作者: Predigest 時間: 2025-4-1 02:09
Paul G. Mezeyal smoothing and time series model estimations. Subsequent chapters examine the composite index of leading economic indicators (LEI); review financial statement analysis and mean-variance efficient portfolios; and assess the effectiveness of analysts’ earnings forecasts. Using data from such firms a
