Numerical Methods in Chemistry (Johnson, K. Jeffrey)
نویسندگان
چکیده
منابع مشابه
Real-space numerical grid methods in quantum chemistry.
Real-space numerical electronic structure methods have lately attracted increasing scientific attention as they are mathematically robust, accurate and well suited for modern, massively parallel computing resources. Despite these significant advantages, numerical quantum chemistry methods are not yet the mainstream approach because they are computationally expensive and can have prohibitive mem...
متن کاملDangers of Multiple - Time - Step Methods ∗ Jeffrey
In this work we demonstrate two potential dangers of multiple-time-step techniques for numerical integration of differential equations. This idea of using different time steps for different interactions was proposed in 1978 for molecular dynamics but undoubtedly has other useful applications. The use of multiple time stepping with the popular Verlet method was proposed in a 1991 paper. However,...
متن کاملVARIANCE REDUCTION IN ANALYTICAL CHEMISTRY New Numerical Methods in Chemometrics and Molecular Simulation
This thesis is based on five papers addressing variance reduction in different ways. The papers have in common that they all present new numerical methods. Paper I investigates quantitative structure-retention relationships from an image processing perspective, using an artificial neural network to preprocess three-dimensional structural descriptions of the studied steroid molecules. Paper II p...
متن کاملTensor Numerical Methods in Quantum Chemistry: from Hartree-Fock Energy to Excited States
We resume the recent successes of the grid-based tensor numerical methods and discuss their prospects in real-space electronic structure calculations. These methods, based on the low-rank representation of the multidimensional functions and integral operators, first appeared as an accurate tensor calculus for the 3D Hartree potential using 1D complexity operations, and have evolved to entirely ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Chemical Education
سال: 1982
ISSN: 0021-9584,1938-1328
DOI: 10.1021/ed059pa66.3