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Theoretical & Computational Developments In Modern Density Functional Theory

of density functional theory (DFT). Ever since its inception, the theory has come a long way. Despite the fact that there are many disconcerting open;

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Mathematical Physics in Theoretical Chemistry

include density functional theory, computational methods in biological chemistry, and Hartree-Fock methods. As the second volume in the;

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New Horizons in Density Functional Theory

Density functional theory (DFT) is today's most widely used method for practical computational electronic structure calculations across;

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Recent Progress In Orbital-free Density Functional Theory

This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory;

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Density Functional Theory and Its Application to Materials

An overview of the state of the art in density functional theory is presented. Not only the recent theoretical developments but also the;

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Computational Chemistry Methodology in Structural Biology and Materials Sciences

to bioactive molecules. It looks at various aspects of density functional theory and other issues. Part 2, on Computational Chemistry;

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Computational Chemistry Methodology in Structural Biology and Materials Sciences

to bioactive molecules. It looks at various aspects of density functional theory and other issues. Part 2, on Computational Chemistry;

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Formulation and Numerical Solution of Quantum Control Problems

via modern computational techniques. The quantum theory framework is based on the Schroedinger picture, and the optimization theory, which;

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Relativistic Density Functional For Nuclear Structure

This book aims to provide a detailed introduction to the state-of-the-art covariant density functional theory, which follows the Lorentz;

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Computational Physics

cover finite element methods and lattice Boltzmann simulation, density functional theory, quantum molecular dynamics, Monte Carlo simulation;

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Computational Physics

cover finite element methods and lattice Boltzmann simulation, density functional theory, quantum molecular dynamics, Monte Carlo simulation;

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New Directions in the Modeling of Organometallic Reactions

based on Density Functional Theory (DFT) have been fully incorporated into the toolbox of organometallic chemists' methods. Nowadays, energy;

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A Chemists Guide to Density Functional Theory

clearly written exposition of density functional theory: its basis, concepts, terms, implementation, and performance in diverse applications;

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Materials Modelling Using Density Functi

of materials, or as a primer in modern techniques of computational materials modelling using density functional theory.;

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Density Functional Theory II

Density Functional Theory II is een boek van F. A. Buot;

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The Fundamentals of Density Functional Theory

The Fundamentals of Density Functional Theory is een boek van Helmut Eschrig;

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Handbook of Computational Quantum Chemistry

orbital transformations; linear multi-determinant methods; core potentials; time-dependent perturbations; density functional theory; and;

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Computational Organic Chemistry

molecules. New coverage includes: significant problems with standard DFT (density functional theory) methods; ways to address these problems;

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Quantum Theory

of density, condensation, and bonding. The book compiles, for the first time, the density functional theory with Bose-Einstein condensation and;

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Quantum Theory

of density, condensation, and bonding. The book compiles, for the first time, the density functional theory with Bose-Einstein condensation and;

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Time-Dependent Density-Functional Theory

Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of interacting electronic many-body systems formally;

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Recent Developments and Applications of Modern Density Functional Theory

The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic;

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Computing the Optical Properties of Large Systems

combines the linear response formulation of time-dependent density functional theory (TDDFT) with linear-scaling techniques known from ground-state;

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Theoretical Nuclear And Subnuclear Physics

have been added on the many-particle shell model, effective field theory, density functional theory, heavy-ion reactions and quark-gluon plasma;

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A Matter of Density

Electron density is one of the fundamental concepts underpinning modern chemistry, and this book presents a conceptual treatment of the;

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Computational Medicinal Chemistry for Drug Discovery

function-based quantum chemistry, density functional theory, 3-D structure generation, and hybrid methods.;

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Orbital Interaction Theory of Organic Chemistry

of Organic Chemistry includes a completely new chapter on organometallics, increased coverage of density functional theory, many new application;

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