A computational scheme to evaluate Hamaker constants of molecules with practical size and anisotropy

Abstract

We propose a computational scheme to evaluate Hamaker constants, $A$, of molecules with practical sizes and anisotropies. Upon the increasing feasibility of diffusion Monte Carlo (DMC) methods to evaluate binding curves for such molecules to extract the constants, we discussed how to treat the averaging over anisotropy and how to correct the bias due to the non-additivity. We have developed a computational procedure for dealing with the anisotropy and reducing statistical errors and biases in DMC valuations, based on possible validations on predicted $A$. We applied the scheme to cyclohexasilane molecule, Si${}_6$H${}_{12}$, used in 'printed electronics' fabrications, getting $A\sim 105\pm 2$ [zJ], being in plausible range supported even by other possible extrapolations. The scheme provided here would open a way to use handy {\it ab initio} evaluations to predict wettabilities as in the form of materials informatics over broader molecules.

The manuscript was revised according to review comments

References in corpus (8)

• Continuum variational and diffusion quantum Monte Carlo calculations
• Jastrow correlation factor for atoms, molecules, and solids
• Beyond the locality approximation in the standard diffusion Monte Carlo method
• Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals
• Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: application to polycyclic aromatic hydrocarbons
• Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of van der Waals forces
• Phonon dispersions and Fermi surfaces nesting explaining the variety of charge ordering in titanium-oxypnictides superconductors
• Quantum Monte Carlo study of one-dimensional transition metal organometallic cluster systems and their suitability as spin filters

Cited by in corpus (10)

• Method for the calculation of the Hamaker constants of organic materials by the Lifshitz macroscopic approach with DFT
• First-Principles Study of Structural Transition in LiNiO2 and High Throughput Screening for Long Life Battery
• Machine learning clustering technique applied to powder X-ray diffraction patterns to distinguish alloy substitutions
• Ab initio evaluation of complexation energies for cyclodextrin drug inclusion complexes
• Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs
• Ab-initio-based Interface Modeling and Statistical Analysis for Estimate of the Water Contact Angle on a Metallic Cu(111) Surface
• Inconsistencies in ab initio evaluations of non-additive contributions of DNA stacking energies
• Diffusion Monte Carlo evaluation of disiloxane linearization barrier
• Importance of van der Waals interactions in hydrogen adsorption on a silicon-carbide nanotube revisited with vdW-DFT and quantum Monte Carlo
• Importance of vdW and long-range exchange interactions to DFT-predicted docking energies between plumbagin and cyclodextrins