The Schroedinger equation is the master equation of quantum chemistry. The founders of quantum mechanics realised how this equation underpins essentially the whole of chemistry. However, they recognised that its exact application was much too complicated to be solvable at the time. More than two generations of researchers were left to work out how to achieve this ambitious goal for molecular systems of ever-increasing size. This book focuses on non-mainstream methods to solve the molecular electronic Schroedinger equation. Each method is based on a set of core ideas and this volume aims to explain these ideas clearly so that they become more accessible. By bringing together these non-standard methods, the book intends to inspire graduate students, postdoctoral researchers and academics to think of novel approaches. Is there a method out there that we have not thought of yet? Can we design a new method that combines the best of all worlds?
Intracule Functional Theory (D L Crittenden & P M W Gill); r12 methodsA" (F Manby); Solving Problems with Strong Correlation using Density Matrix Renormalization Group (DMRG) (G K-L Chan & S Sharma); Reduced Density Matrix Theory for Many-Electron Correlation (D A Mazziotti); Finite Size Scaling for Criticality of the Schrodinger Equation (S Kais); The Generalized Sturmian Method (J Avery & J Avery); Slater-type Orbital Basis Sets: Reliable and Rapid Solution of the Schrodinger Equation for Accurate Molecular Properties (P E Hoggan); Modern Ab-Initio Valence Bond Methods (P C Hiberty & S Shaik); Quantum Monte Carlo Approaches for Tackling Electronic Correlation (M Mella & G Morosi); Solving the Schrodinger Equation on Real Space Grids and with Random Walks (T L Beck & J H Dedrick); Solving the Schrodinger Equation: Has Everything Been Tried? Changes in Dense Linear Algebra Kernels Decades-Long Perspective (P Luszczek et al.).