Practical Aspects of Computational Chemistry I

Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends gathers the advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title itself reflects the celebration of the twentie...

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Bibliographic Details
Main Author: Leszczynski, Jerzy
Other Authors: Shukla, Manoj K.
Format: Printed Book
Published: Heidelberg Springer 2012
Subjects:
Chemistry.
Theoretical and Computational Chemistry.
Theoretical, Mathematical and Computational Physics.
Online Access:http://www.columbia.edu/cgi-bin/cul/resolve?clio9348050
Table of Contents:
  • Models-experiment-computation: a history of ideas in structural chemistry
  • Many-Body Brillouin-Wigner Theories: Development and Prospects
  • Multireference state-specific coupled cluster theory with a complete active space reference
  • Relativistic effects in chemistry and a two-Component theory
  • On the electronic, vibrational and relativistic contributions to the linear and nonlinear optical properties of molecules
  • Using Chebyshev-Filtered Subspace Iteration and Windowing Methods to Solve the Kohn-Sham Problem
  • Electronic structure of solids and surfaces with WIEN2k
  • Model core potential method in the first decade of the XXI century
  • Practical Aspects of Quantum Monte Carlo for the Electronic Structure of Molecules
  • Relativistic Quantum Monte Carlo Method
  • Computer Aided Nanomaterials Design - Selfassembly, Nanooptics, Molecular electronics/spintronics, and Fast DNA sequencing
  • Computational Molecular Engineering for Nanodevices and Nanosystems
  • Theoretical Studies of Thymine-Thymine Photodimerization: Using Ground State Dynamics to Model Photoreaction.

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