73 citations · 214 across the 14 of their papers we have counts for
14 papers
A computationally efficient subspace harmonic relaxation algorithm for coarse-graining of molecular systems with nearly exact thermodynamic consistency
João V. M. Pimentel, Vladimir A. Mandelshtam
In a recent paper, J. Chem. Phys. 162, 214101 (2025), a novel approach for the rigidification of a molecular cluster was proposed, in which starting with an all-atom (AA) potential…
Molecular spectra calculations using an optimized quasi-regular Gaussian basis and the collocation method
Shane W. Flynn, Vladimir A. Mandelshtam
We revisit the collocation method of Manzhos and Carrington (J. Chem. Phys. 145, 224110, 2016) in which a distributed localized (e.g., Gaussian) basis is used to set up a generaliz…
Comment on "Benchmarking Compressed Sensing, Super-Resolution, and Filter Diagonalization"
Vladimir A. Mandelshtam
In a recent paper [Int. J. Quant. Chem. (2016) DOI: 10.1002/qua.25144, arXiv:1502.06579] Markovich, Blau, Sanders, and Aspuru-Guzik presented a numerical evaluation and comparison…
Binding Energies from Diffusion Monte Carlo for the MB-pol H_2O and D_2O Dimer: A Comparison to Experimental Values
Joel Mallory, Vladimir Mandelshtam
The Diffusion Monte Carlo (DMC) method is applied to compute the ground state energies of the water monomer and dimer and their D 2 O isotopomers using MB-pol; the most recent and…
Assessing the Performance of the Diffusion Monte Carlo Method as Applied to the Water Monomer, Dimer, and Hexamer
Joel D. Mallory, Sandra E. Brown, Vladimir A. Mandelshtam
The Diffusion Monte Carlo (DMC) method is applied to the water monomer, dimer, and hexamer, using q-TIP4P/F, one of the most simple, empirical water models with flexible monomers.…
Anomalous quantum and isotope effects in water clusters: Physical phenomenon, model artifact, or bad approximation?
Sandra E. Brown, Vladimir A. Mandelshtam
Free energy differences are computed for several isomers of water hexamer relative to the "prism" isomer using the self-consistent phonons method. %$ΔF:=F-…