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Efficient molecular density functional theory using generalized spherical harmonics expansions.

Lu Ding¹, Maximilien Levesque², Daniel Borgis¹

¹Maison de la Simulation, USR 3441 CNRS-CEA-Université Paris-Saclay, 91191 Gif-sur-Yvette, France.

The Journal of Chemical Physics

|September 10, 2017

Summary

This summary is machine-generated.

Generalized spherical harmonics simplify molecular density functional theory calculations. This advancement enables faster, systematic analysis of molecular solvation free energy and solvent structure for complex solutes.

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Area of Science:

Computational chemistry
Statistical mechanics
Physical chemistry

Background:

Molecular density functional theory (DFT) is crucial for understanding solvation.
Representing molecular solvent density (ρ(r,Ω)) involves complex spatial (r) and orientational (Ω) components.
Previous methods for angular convolution products were computationally expensive.

Purpose of the Study:

To introduce generalized spherical harmonics for efficient molecular density representation in DFT.
To accelerate the calculation of solvation free energy and solvent structure.
To enable systematic studies of complex solutes in various solvents.

Main Methods:

Utilizing generalized spherical harmonics to represent molecular solvent density.
Minimizing the density functional with respect to ρ(r,Ω).
Replacing computationally intensive angular convolutions with simple products of harmonic projections.

Main Results:

Demonstrated the suitability of generalized spherical harmonics for space and orientation density representation.
Achieved a dramatic speedup in calculation time for molecular DFT.
Enabled exploration of nanometric solutes in arbitrary solvents within minutes.

Conclusions:

Generalized spherical harmonics offer a significant computational advantage for molecular DFT.
The method facilitates efficient calculation of solvation free energy and microscopic solvent structure.
The formalism is applicable to diverse molecules and solvent systems, including water.