Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends - Softcover

Inhaltsangabe

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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