Quantum Calculations in Solution for Large to Very Large Molecules: A New Linear Scaling QM/Continuum Approach

2014 ◽  
Vol 5 (6) ◽  
pp. 953-958 ◽  
Author(s):  
Filippo Lipparini ◽  
Louis Lagardère ◽  
Giovanni Scalmani ◽  
Benjamin Stamm ◽  
Eric Cancès ◽  
...  
Keyword(s):  
Linear Scaling ◽  
Quantum Calculations ◽  
Continuum Approach ◽  
Large Molecules

A Linear-Scaling MP2 Method for Large Molecules by Rigorous Integral-Screening Criteria

2010 ◽  
pp. 107-122
Author(s):  
Bernd Doser ◽  
Jan Zienau ◽  
Lucien Clin ◽  
Daniel S. Lambrecht ◽  
Christian Ochsenfeld
Keyword(s):  
Linear Scaling ◽  
Screening Criteria ◽  
Large Molecules ◽  
Mp2 Method

A linear scaling method for Hartree–Fock exchange calculations of large molecules

1996 ◽  
Vol 105 (19) ◽  
pp. 8969-8972 ◽  
Author(s):  
John C. Burant ◽  
Gustavo E. Scuseria ◽  
Michael J. Frisch
Keyword(s):  
Linear Scaling ◽  
Scaling Method ◽  
Large Molecules ◽  
Hartree Fock

Quantum Chemistry for Large Molecules: Linear-Scaling Mean-Field and Correlated Approaches

2009 ◽  
Author(s):  
Christian Ochsenfeld ◽  
George Maroulis ◽  
Theodore E. Simos
Keyword(s):  
Quantum Chemistry ◽  
Mean Field ◽  
Linear Scaling ◽  
Large Molecules

LINEAR SCALING FOR DENSITY FUNCTIONAL CALCULATIONS ON LARGE MOLECULES WITH THE DEFT SOFTWARE PACKAGE

2004 ◽  
Vol 03 (03) ◽  
pp. 419-442 ◽  
Author(s):  
DAWN M. SHAW ◽  
ALAIN ST-AMANT
Keyword(s):  
Software Package ◽  
Density Functional ◽  
System Size ◽  
Divide And Conquer ◽  
Basis Sets ◽  
Linear Scaling ◽  
Large Molecules ◽  
Density Fitting ◽  
Inherent Error ◽  
Functional Software

The new methods implemented within the DeFT density functional software package are outlined. Where appropriate, they are benchmarked against the conventional methods, which are prohibitively expensive for large systems due to their poor scaling with system size. Benchmark calculations on extended glycine polypeptides clearly demonstrate that linear scaling has been achieved for these first principles electronic structure calculations. Within the DeFT software package, a divide-and-conquer approach is instrumental in attaining this goal. The errors introduced by our divide-and-conquer approach are quantified and shown to be insignificant when compared to the inherent error in even the most accurate density functionals presently available. Calculations on molecules within the G2 dataset highlight the overall accuracy of the exchange-correlation functionals, orbital basis sets, auxiliary density fitting basis sets, and grids used within DeFT.

Sign in / Sign up

Export Citation Format

Share Document