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Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level

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Diffusion Monte Carlo method on small boron clusters using single- and multi- determinant-Jastrow trial

Yun Peng¹, Xiaojun Zhou², Zhifan Wang³

¹Institute of Atomic and Molecular Physics, Key Laboratory of High Energy Density Physics and Technology, Ministry of Education, Sichuan University, Chengdu 610065, People's Republic of China.

The Journal of Chemical Physics

|January 15, 2021

Summary

This summary is machine-generated.

Multi-determinant-Jastrow wavefunctions significantly improve fixed-node diffusion quantum Monte Carlo (FN-DMC) calculations for boron clusters, reducing errors in atomization and dissociation energies. Single-determinant-Jastrow wavefunctions are better for electron detachment energies and ionization potentials.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Area of Science:

Quantum chemistry
Computational physics
Materials science

Background:

Multireference character in small boron clusters can impact computational accuracy.
Previous fixed-node diffusion quantum Monte Carlo (FN-DMC) calculations with single-determinant-Jastrow (SDJ) wavefunctions overestimated atomization energies for B4+.

Purpose of the Study:

To investigate the accuracy of FN-DMC calculations for boron clusters (BnQ, n=1-5, Q=-1,0,1).
To compare the performance of single-determinant-Jastrow (SDJ) and multi-determinant-Jastrow (MDJ) trial wavefunctions.
To assess the impact of all-electron versus pseudopotential (PP) calculations.

Main Methods:

All-electron and pseudopotential FN-DMC calculations.
Use of SDJ and MDJ trial wavefunctions.
Coupled cluster (CC) calculations for comparison.

Main Results:

Node error in all-electron FN-DMC differs from PP calculations with SDJ wavefunctions.
MDJ wavefunctions significantly improve atomization and dissociation energies for boron clusters, with errors comparable to CCSD(T).
SDJ wavefunctions yield reasonable adiabatic electron detachment energies and ionization potentials, where MDJ offers less improvement.

Conclusions:

MDJ trial wavefunctions enhance the accuracy of FN-DMC for calculating energies of boron clusters.
SDJ wavefunctions remain effective for predicting electron detachment energies and ionization potentials.
FN-DMC with SDJ wavefunctions reliably predicts relative energies of boron cluster isomers.