# Monte Carlo energy and variance minimization techniques for optimizing many-body wave functions

@inproceedings{PRCKent1999MonteCE, title={Monte Carlo energy and variance minimization techniques for optimizing many-body wave functions}, author={P.R.C.Kent and R.J.Needs and G.Rajagopal}, year={1999} }

We investigate Monte Carlo energy and variance minimization techniques for optimizing many–body wave functions. Several variants of the basic techniques are studied, including limiting the variations in the weighting factors which arise in correlated sampling estimations of the energy and its variance. We investigate the numerical stability of the techniques and identify two reasons why variance minimization exhibits superior numerical stability to energy minimization. The characteristics of…

## 11 Citations

### Diffusion quantum Monte Carlo method on diradicals using single- and multi-determinant-Jastrow trial wavefunctions and different orbitals.

- Chemistry, PhysicsThe Journal of chemical physics
- 2022

In this work, the diffusion quantum Monte Carlo (DMC) method is employed to calculate the energies of singlet and triplet states for a series of organic diradicals and diatomic diradicals with π2…

### Electronic Structure of Nanoclusters by Quantum Monte Carlo Methods

- PhysicsJournal of Cluster Science
- 2020

The valence electron binding energies of the atomic clusters $$\hbox {XAl}_3^-$$ XAl 3 - (X = Si, Ge, and Sn) and $$\hbox {YAl}_4^-$$ YAl 4 - (Y = Li, Na, and Cu) are investigated using a combination…

### A quantum Monte Carlo study of the structural and electronic properties of small boron clusters Bn (n=1,…,13)

- Physics, Chemistry
- 2020

### Variational and diffusion quantum Monte Carlo calculations with the CASINO code.

- Physics, EconomicsThe Journal of chemical physics
- 2020

An overview of the variational and diffusion quantum Monte Carlo methods as implemented in the casino program is presented, describing state-of-the-art quantum Monte Monte Carlo algorithms and software and discussing their strengths and weaknesses.

### Variational Principles in Quantum Monte Carlo: The Troubled Story of Variance Minimization

- PhysicsJournal of chemical theory and computation
- 2020

We investigate the use of different variational principles in quantum Monte Carlo, namely, energy and variance minimization, prompted by the interest in the robust and accurate estimation of…

### Singlet-triplet gaps in diradicals obtained with diffusion quantum Monte Carlo using a Slater-Jastrow trial wavefunction with a minimum number of determinants.

- Chemistry, PhysicsPhysical chemistry chemical physics : PCCP
- 2019

The results show that using the two-determinant-Jastrow trial wavefunction is necessary to achieve reliable energy differences between closed-shell singlet states, and energy gaps obtained from the present FN-DMC calculations are in reasonable agreement with available experimental values.

### Quantum Monte Carlo simulation for the many-body decomposition of the interaction energy and electron correlation of small superalkali lithium clusters.

- PhysicsThe Journal of chemical physics
- 2019

Combining the FN-DMC calculations with the Hartree-Fock many-body decomposition of the interaction energy, the correlation effects are extracted, showing that an odd-even competition pattern in the many- body repulsive and attractive interactions is crucial for the stabilization of the clusters.

### Performance of the Diffusion Quantum Monte Carlo Method with a Single-Slater-Jastrow Trial Wavefunction Using Natural Orbitals and Density Functional Theory Orbitals on Atomization Energies of the Gaussian-2 Set.

- Chemistry, PhysicsThe journal of physical chemistry. A
- 2019

The results indicate that the error of the PPs is rather small at the CCSD(T) level, but could be more pronounced in DMC calculations and DMC atomization energies are improved with some newly developed PPs.

### Inverse design in search of materials with target functionalities

- Materials Science
- 2018

Solid-state chemists have been consistently successful in envisioning and making new compounds, often enlisting the tools of theoretical solid-state physics to explain some of the observed properties…

### Quantum Monte Carlo study of the electron binding energies and aromaticity of small neutral and charged boron clusters.

- Chemistry, PhysicsThe Journal of chemical physics
- 2018

It is determined that the neutral boron clusters are stabilized by the electrostatic and exchange interactions, while the anionic ones are stabilize by the relaxation and correlation effects.

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