Investigation into the properties and application of the Diffusion Monte Carlo method by Orieka, Ogheneovie (Ogheneovie O.)

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Diffusion Monte Carlo simulations of methanol-water clusters by Iosue, J, Benoit, D, Clary, D

“…We report the ground-state properties of several partially deuterated CH3OH[H2O]n (n=1, 2) clusters calculated with the rigid-body diffusion Monte Carlo method. The dimer has two distinct isomers with methanol-donor or water-donor structures. …”

Diffusion Monte Carlo studies of isotope-substituted water trimers by Sorenson, J, Gregory, J, Clary, D

“…We report the ground-state properties of several partially deuterated water trimers calculated with the rigid-body diffusion Monte Carlo method. Rotational constants are compared with recent experiments and good agreement is found. …”

A diffusion Monte Carlo study of small para-hydrogen clusters by Guardiola Rafael, Navarro Jesús

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Torsional diffusion Monte Carlo: A method for quantum simulations of proteins by Clary, D

“…Coupled torsional motions in proteins were treated by extending quantum diffusion Monte Carlo method. An algorithm and program were developed by interfacing the DMC method with all-atom force fields for proteins. …”

Towards the ground state of molecules via diffusion Monte Carlo on neural networks by Weiluo Ren, Weizhong Fu, Xiaojie Wu, Ji Chen

“…Here, the authors integrate a neural-network wavefunction into the fixed-node diffusion Monte Carlo, resulting in accurate calculations of a diverse range of systems, offering insights into complex many-body electronic wave functions.…”
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CALCULATIONS OF THE TUNNELING SPLITTINGS IN WATER DIMER AND TRIMER USING DIFFUSION MONTE-CARLO by Gregory, J, Clary, D

“…The diffusion Monte Carlo (DMC) method is used to calculate rovibrational bound states of the water dimer and trimer. …”

REACTION-PATH ZERO-POINT ENERGY FROM DIFFUSION MONTE-CARLO CALCULATIONS by Gregory, J, Wales, D, Clary, D

Diffusion Monte Carlo simulations of the dipole-bound state of the water dimer anion by Clary, D, Benoit, D

New Insight into the Ground State of FePc: A Diffusion Monte Carlo Study by Tom Ichibha, Zhufeng Hou, Kenta Hongo, Ryo Maezono

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Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo by Anthony Scemama, Michel Caffarel, Anouar Benali, Denis Jacquemin, Pierre-François Loos

“…Nonetheless, we have recently reported accurate excitation energies for small organic molecules at the fixed-node diffusion Monte Carlo (FN-DMC) within a Jastrow-free QMC protocol relying on a deterministic and systematic construction of nodal surfaces using the selected configuration interaction (sCI) algorithm known as CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively). …”
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Masses and magnetic moments of doubly heavy tetraquarks via diffusion Monte Carlo method by Halil Mutuk

“…We solve four-body Schrödinger equation with a quark potential model by using diffusion Monte Carlo (DMC) method. The quark potential is based on the Coulomb, confinement and spin–spin interaction terms. …”
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Zirconia and hafnia polymorphs: Ground-state structural properties from diffusion Monte Carlo by Shin, Hyeondeok, Benali, Anouar, Luo, Ye, Lopez-Bezanilla, Alejandro, Ratcliff, Laura E., Jokisaari, Andrea M., Heinonen, Olle, Crabb, Emily June

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A COMPARISON OF CONVENTIONAL AND RIGID-BODY DIFFUSION MONTE-CARLO TECHNIQUES - APPLICATION TO WATER DIMER by Gregory, J, Clary, D

“…Diffusion Monte Carlo calculations on the ground state of the water dimer are reported. …”

Diffusion Monte Carlo simulations on uracil-water using an anisotropic atom-atom potential model. by van Mourik, T, Price, S, Clary, D

“…We have used this potential in diffusion Monte Carlo simulations of uracil-water, uracil-(water)2 and uracil-(water)3. …”

CALCULATION OF EXPECTATION VALUES OF MOLECULAR-SYSTEMS USING DIFFUSION MONTE-CARLO IN CONJUNCTION WITH THE FINITE-FIELD METHOD by Sandler, P, Buch, V, Clary, D

“…A scheme employing the finite field method is proposed for extracting expectation values of molecular properties from diffusion Monte Carlo calculations. The method enables calculation of expectation values of nonlocal operators, such as kinetic energies of molecular components of the system. …”

Accurate Isomerization Enthalpy and Investigation of the Errors in Density Functional Theory for DHA/VHF Photochromism Using Diffusion Monte Carlo by Saritas, Kayahan, Grossman, Jeffrey C.

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Ab initio and diffusion Monte Carlo study of uracil-water, thymine-water, cytosine-water, and cytosine-(water)(2) by van Mourik, T, Benoit, D, Price, S, Clary, D

“…The weakness of the harmonic approximation for these weakly bound complexes was assessed by using this potential in rigid-body diffusion Monte Carlo simulations to obtain the anharmonic zero-point energies and vibrationally averaged geometries of the molecular systems investigated. …”

Combining ab initio computations, neural networks, and diffusion Monte Carlo: An efficient method to treat weakly bound molecules by Brown, D, Gibbs, M, Clary, D

“…A Bayesian Inference neural network is used to fit an analytic function to a set of ab initia data points, which may then be employed by the quantum diffusion Monte Carlo method to produce ground state vibrational wave functions and properties. …”

Transport Coefficients from Large Deviation Functions by Chloe Ya Gao, David T. Limmer

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