Comparing polarizable force fields to ab initio calculations reveals nonclassical effects in condensed phases

2005 ◽  
Vol 122 (23) ◽  
pp. 234107 ◽  
Author(s):  
Riccardo Chelli ◽  
Vincenzo Schettino ◽  
Piero Procacci
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Force Fields ◽  
Condensed Phases ◽  
Polarizable Force Fields

scholarly journals Classical polarizable force fields parametrized from ab initio calculations

2002 ◽  
Vol 117 (4) ◽  
pp. 1416-1433 ◽  
Author(s):  
Gloria Tabacchi ◽  
Christopher J. Mundy ◽  
Jürg Hutter ◽  
Michele Parrinello
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Force Fields ◽  
Polarizable Force Fields

AB-INITIO CALCULATIONS OF NMR PARAMETERS IN CONDENSED PHASES

2003 ◽  
Vol 17 (25) ◽  
pp. 1301-1319 ◽  
Author(s):  
DANIEL SEBASTIANI
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Condensed Phases ◽  
Strong Impact ◽  
Functional Theory ◽  
Nmr Parameters ◽  
Recent Developments ◽  
High Level ◽  
Nmr Properties

We review the development of electronic structure methods for the calculation of nuclear magnetic resonance (NMR) properties in condensed matter over the last years. The key element is the extension of well-established approaches for the calculation of magnetic linear response to extended systems which are described under periodic boundary conditions. So far, two implementations have emerged which enable the calculation of NMR parameters within density functional theory in a pseudopotential plane wave scheme. We present the theoretical basis of the methods, further recent developments and a variety of selected applications. These applications are accompanied by comparisons with solid-state NMR experiments, exhibiting the strong impact of the symbiotic combination of high-level ab-initio calculations with experimental research.

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