Values of 〈ψ | ∑<i>i</i>
                  <i>ri</i>2 | ψ〉 for H2O, NH3, and CH2O

Eisenberg, David; Pochan, J. M.; Flygare, W. H.

doi:10.1063/1.1696734

Cited by 19 publications

(4 citation statements)

References 9 publications

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“…The ground-state energy and electronic properties were obtained by averaging results from L 0 = 151, ... , 301 [50]. The ground-state energy is in excellent agreement with singledeterminant literature results and agrees exactly with Nemec et al When compared to methods that use a multi-reference approach, the energy is slightly more positive.…”

Section: Resultssupporting

confidence: 63%

“…The ground-state energy of LiH was calculated by (variance-weighted) averaging converged results from eight separate values of the path-length parameter, L 0 = 41, ..., 301 [50]. Similarly, the other properties were obtained by averaging the results from L 0 = 201, ..., 301 [50].…”

Section: Resultsmentioning

confidence: 99%

“…Similarly, the other properties were obtained by averaging the results from L 0 = 201, ..., 301 [50]. For the ground-state energy and other properties of water, L 0 = 151, ..., 301 [50].…”

Section: Resultsmentioning

confidence: 99%

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A pure-sampling quantum Monte Carlo algorithm

Ospadov

Rothstein

2015

The Journal of Chemical Physics

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The objective of pure-sampling quantum Monte Carlo is to calculate physical properties that are independent of the importance sampling function being employed in the calculation, save for the mismatch of its nodal hypersurface with that of the exact wave function. To achieve this objective, we report a pure-sampling algorithm that combines features of forward walking methods of pure-sampling and reptation quantum Monte Carlo (RQMC). The new algorithm accurately samples properties from the mixed and pure distributions simultaneously in runs performed at a single set of time-steps, over which extrapolation to zero time-step is performed. In a detailed comparison, we found RQMC to be less efficient. It requires different sets of time-steps to accurately determine the energy and other properties, such as the dipole moment. We implement our algorithm by systematically increasing an algorithmic parameter until the properties converge to statistically equivalent values. As a proof in principle, we calculated the fixed-node energy, static α polarizability, and other one-electron expectation values for the ground-states of LiH and water molecules. These quantities are free from importance sampling bias, population control bias, time-step bias, extrapolation-model bias, and the finite-field approximation. We found excellent agreement with the accepted values for the energy and a variety of other properties for those systems.

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Section: Resultssupporting

confidence: 63%

Section: Resultsmentioning

confidence: 99%

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A pure-sampling quantum Monte Carlo algorithm

Ospadov

Rothstein

2015

The Journal of Chemical Physics

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“…It is interesting to note that the equilibrium distance, 1.7 X 10~8 cm with respect to the oxygen atom, is slightly smaller than the sum of the water molecule and mercury atom radii as one should expect. 33 Regarding the equilibrium distance, its value contains the uncertainties implied in the location of the metal Functional Relationships among the Different Energy Contributions and the Water-Molecule-Metal Surface Distance. The expressions for the different energy contributions can be linearized as a function of the structural parameters of the interface.…”

Section: Discussionmentioning

confidence: 99%

Theoretical approach to the interaction of a single water molecule with mercury

Maroto¹,

Posadas²,

Arvía³

1979

J. Phys. Chem.

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The interaction energy of a water molecule with a mercury surface is calculated on the basis of a relatively simple model. The interaction energy of an isolated molecule and the metal surface is evaluated in terms of the water-metal surface distance and of the degree of dipole orientation. The most probable equilibrium orientation of the water dipole corresponds to the 0°a ngle at an operational equilibrium distance of 1.85 X 10'8 cm. The calculated total energy coincides with the most reliable experimental value.

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SCF-MO-LCGO studies on hydrogen bonding. The water dimer

Diercksen

1971

Theoret. Chim. Acta

143

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Values of 〈ψ | ∑i ri2 | ψ〉 for H2O, NH3, and CH2O

Cited by 19 publications

References 9 publications

A pure-sampling quantum Monte Carlo algorithm

A pure-sampling quantum Monte Carlo algorithm

Theoretical approach to the interaction of a single water molecule with mercury

SCF-MO-LCGO studies on hydrogen bonding. The water dimer

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