03593nam a22003854u 450000100220000000300060002200500170002800700150004500800410006002000300010102400310013104100080016224501450017025000060031526000160032126400160033730000120035333600260036533700260039133800360041734700210045334700080047452018010048265000290228365000490231265000240236165303830238570000400276870000380280877600360284685600640288285601020294685601420304899900170319010.1002/9781394217656Wiley20251030120315.0cr nn 008mam|a240802t2024||||xxu    fs|   |0|| 0|eng||  a9781394217656qelectronic7 a10.1002/97813942176562doi  aeng00aElectron DensitybConcepts, Computation and DFT Applicationsh[electronic resource]cEdited by Pratim Kumar Chattaraj, Debdutta Chakraborty.  a1  bWileyc2024 1bWileyc2024  a608pp.;  atextbtxt2rdacontent  acomputerbc2rdamedia  aonline resourcebcr2rdacarrier  atext file2rdaft  bPDF  aDiscover theoretical, methodological, and applied perspectives on electron density studies and density functional theory Electron density or the single particle density is a 3D function even for a many-electron system. Electron density contains all information regarding the ground state and also about some excited states of an atom or a molecule. All the properties can be written as functionals of electron density, and the energy attains its minimum value for the true density. It has been used as the basis for a quantum chemical computational method called Density Functional Theory, or DFT, which can be used to determine various properties of molecules. DFT brings out a drastic reduction in computational cost due to its reduced dimensionality. Thus, DFT is considered to be the workhorse for modern computational chemistry, physics as well as materials science. Electron Density: Concepts, Computation and DFT Applications offers an introduction to the foundations and applications of electron density studies and analysis. Beginning with an overview of major methodological and conceptual issues in electron density, it analyzes DFT and its major successful applications. The result is a state-of-the-art reference for a vital tool in a range of experimental sciences. Readers will also find: A balance of fundamentals and applications to facilitate use by both theoretical and computational scientists Detailed discussion of topics including the Levy-Perdew-Sahni equation, the Kohn Sham Inversion problem, and more Analysis of DFT applications including the determination of structural, magnetic, and electronic properties Electron Density: Concepts, Computation and DFT Applications is ideal for academic researchers in quantum, theoretical, and computational chemistry and physics. 4aQuantum Chemistry964531 4aComputational Chemistry & Molecular Modeling 4aSolid State Physics00aLevy-Perdew-Sahni equation; Kohn Sham inversion problem; density functional theory; DFT; relativistic treatment of many-electron system; relativistic reduced density matrix; Coulomb Green's function; pancake bonding interaction; electrostatic potential; mechanochemistry; conceptual DFT; multi-scale simulation; Electronic Excited states; Catastrophe theory; molecular magnetism1 aChattaraj, Pratim Kumar4edt9919541 aChakraborty, Debdutta4edt99195508iPrinted edition:z978139421762540uhttps://doi.org/10.1002/9781394217656aWiley Online Library40uhttps://onlinelibrary.wiley.com/action/showBook?doi=10.1002%2F9781394217656aWiley Online Library423Cover Imageuhttps://onlinelibrary.wiley.com/cms/asset/af49a62c-9d18-4233-b342-9fed15dfbb98/9781394217656.cover.gifaWiley Online Library  c67162d67162