Search Results - "Dash, Monika"

Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo by Dash, Monika, Moroni, Saverio, Scemama, Anthony, Filippi, Claudia

“…We investigate the performance of a class of compact and systematically improvable Jastrow–Slater wave functions for the efficient and accurate computation of…”
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Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries by Dash, Monika, Feldt, Jonas, Moroni, Saverio, Scemama, Anthony, Filippi, Claudia

“…We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small,…”
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Tailoring CIPSI Expansions for QMC Calculations of Electronic Excitations: The Case Study of Thiophene by Dash, Monika, Moroni, Saverio, Filippi, Claudia, Scemama, Anthony

“…The perturbatively selected configuration interaction scheme (CIPSI) is particularly effective in constructing determinantal expansions for quantum Monte Carlo…”
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Effect of hematocrit on blood dynamics on a compact disc platform by Kar, Shantimoy, Dash, Monika, Maiti, Tapas Kumar, Chakraborty, Suman

“…We investigate blood flow dynamics on a rotationally actuated lab-on-a-compact disk (LOCD) platform, as a function of the hematocrit level of the blood sample…”
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Tailoring CIPSI expansions for QMC calculations of electronic excitations: the case study of thiophene by Dash, Monika, Moroni, Saverio, Filippi, Claudia, Scemama, Anthony

“…The perturbatively selected configuration interaction scheme (CIPSI) is particularly effective in constructing determinantal expansions for quantum Monte Carlo…”
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Excited states with selected CI-QMC: chemically accurate excitation energies and geometries by Dash, Monika, Feldt, Jonas, Moroni, Saverio, Scemama, Anthony, Filippi, Claudia

“…We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small,…”
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Perturbatively selected configuration-interaction wave functions for efficient geometry optimization in quantum Monte Carlo by Dash, Monika, Moroni, Saverio, Scemama, Anthony, Filippi, Claudia

“…Journal of Chemical Theory and Computation 14 (2018) 4176-4182 We investigate the performance of a class of compact and systematically improvable…”
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