Constant pressure ab initio molecular dynamics with discrete variable representation basis sets

2010 ◽  
Vol 133 (18) ◽  
pp. 184110 ◽  
Author(s):  
Zhonghua Ma ◽  
Mark Tuckerman
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Constant Pressure ◽  
Ab Initio Molecular Dynamics ◽  
Basis Sets ◽  
Discrete Variable ◽  
Discrete Variable Representation ◽  
Variable Representation

AB-INITIO MOLECULAR DYNAMICS IN THE FULL-POTENTIAL LMTO METHOD: DERIVATION OF A PRACTICAL FORCE THEOREM

1993 ◽  
Vol 07 (01n03) ◽  
pp. 262-265 ◽  
Author(s):  
M. METHFESSEL ◽  
M. VAN SCHILFGAARDE
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Local Density ◽  
Basis Set ◽  
Ab Initio Molecular Dynamics ◽  
Basis Sets ◽  
Full Potential ◽  
Major Advance ◽  
First Results ◽  
Lmto Method

A major advance in electronic structure calculations was the combination of local-density techniques with molecular dynamics by Car and Parrinello seven years ago. Unfortunately, application of the Car-Parrinello scheme has been limited essentially to sp materials because only in the plane-wave pseudopotential method forces are trivial to calculate. We present a systematic approach to derive force theorems with desired characteristics within complicated basis sets, which are applicable to all elements of the periodic table equally well. Application to the LMTO basis set yields an accurate force theorem, quite distinct from the Hellman-Feynman form, which is exceptionally insensitive to errors in the trial density. The forces were implemented in a new full-potential LMTO method which is suited to arbitrary geometries. First results for ab-initio molecular dynamics and simulated annealing runs are shown for some random small molecules and small clusters of silver atoms.

A general framework for discrete variable representation basis sets

2002 ◽  
Vol 116 (20) ◽  
pp. 8691-8703 ◽  
Author(s):  
Robert G. Littlejohn ◽  
Matthew Cargo ◽  
Tucker Carrington ◽  
Kevin A. Mitchell ◽  
Bill Poirier
Keyword(s):  
General Framework ◽  
Basis Sets ◽  
Discrete Variable ◽  
Discrete Variable Representation ◽  
Variable Representation
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