Accurate dipole polarizabilities for water clusters n=2–12 at the coupled-cluster level of theory and benchmarking of various density functionals

2009 ◽  
Vol 131 (21) ◽  
pp. 214103 ◽  
Author(s):  
Jeff R. Hammond ◽  
Niranjan Govind ◽  
Karol Kowalski ◽  
Jochen Autschbach ◽  
Sotiris S. Xantheas
Keyword(s):  
Water Clusters ◽  
Coupled Cluster ◽  
Density Functionals ◽  
Cluster Level ◽  
Dipole Polarizabilities

What is the best density functional to describe water clusters: evaluation of widely used density functionals with various basis sets for (H2O) n (n = 1–10)

2011 ◽  
Vol 130 (2-3) ◽  
pp. 341-352 ◽  
Author(s):  
Fengyu Li ◽  
Lu Wang ◽  
Jijun Zhao ◽  
John Rui-Hua Xie ◽  
Kevin E. Riley ◽  
...  
Keyword(s):  
Density Functional ◽  
Water Clusters ◽  
Basis Sets ◽  
Density Functionals

Approximating Coupled Cluster Level Vibrational Frequencies with Composite Methods

2006 ◽  
Vol 110 (8) ◽  
pp. 2796-2800 ◽  
Author(s):  
Yanping Fan ◽  
Junming Ho ◽  
Ryan P. A. Bettens
Keyword(s):  
Vibrational Frequencies ◽  
Coupled Cluster ◽  
Composite Methods ◽  
Cluster Level

Range separated hybrids of pair coupled cluster doubles and density functionals

2015 ◽  
Vol 17 (34) ◽  
pp. 22412-22422 ◽  
Author(s):  
Alejandro J. Garza ◽  
Ireneusz W. Bulik ◽  
Thomas M. Henderson ◽  
Gustavo E. Scuseria
Keyword(s):  
Low Cost ◽  
Coupled Cluster ◽  
Density Functionals ◽  
Dynamic Correlation

Using the technique of range separation, we combine pair coupled cluster doubles (pCCD) with density functionals in order to incorporate dynamic correlation in pCCD while maintaining its low cost.

scholarly journals Elevating Density Functional Theory to Chemical Accuracy for Water Simulations through a Density-Corrected Many-Body Formalism

2021 ◽  
Author(s):  
Saswata Dasgupta ◽  
Eleftherios Lambros ◽  
John Perdew ◽  
Francesco Paesani
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Water Clusters ◽  
Potential Energy Function ◽  
Data Driven ◽  
Coupled Cluster ◽  
Many Body ◽  
Functional Theory ◽  
Dynamics Simulations ◽  
Body Potential

Density functional theory (DFT) has been extensively used to model the properties of water. Albeit maintaining a good balance between accuracy and efficiency, no density functional has so far achieved the degree of accuracy necessary to correctly predict the properties of water across the entire phase diagram. Here, we present density-corrected SCAN (DC-SCAN) calculations for water which, minimizing density-driven errors, elevate the accuracy of the SCAN functional to that of “gold standard” coupled-cluster theory. Building upon the accuracy of DC-SCAN within a many-body formalism, we introduce a data-driven many-body potential energy function, MB-SCAN(DC), that quantitatively reproduces coupled cluster reference values for interaction, binding, and individual many-body energies of water clusters. Importantly, molecular dynamics simulations carried out with MB-SCAN(DC) also reproduce the properties of liquid water, which thus demonstrates that MB-SCAN(DC) is effectively the first DFT-based model that correctly describes water from the gas to the liquid phase.

scholarly journals How Good Are Polarizable and Flexible Models for Water: Insights from a Many-Body Perspective

2020 ◽  
Author(s):  
Eleftherios Lambros ◽  
Francesco Paesani
Keyword(s):  
Energy Surface ◽  
Water Clusters ◽  
Minimum Energy ◽  
Basis Set ◽  
Coupled Cluster ◽  
Ambient Conditions ◽  
Many Body ◽  
Systematic Analysis ◽  
Cluster Data ◽  
Flexible Models

<div> <div> <div> <p>We present a systematic analysis of state-of-the-art polarizable and flexible water models from a many-body perspective, with a specific focus on their ability to represent the Born-Oppenheimer potential energy surface of water, from the gas to the liquid phase. Using coupled cluster data in the completed basis set limit as a reference, we examine the accuracy of the polarizable models in reproducing individual many-body contributions to interaction energies and harmonic frequencies of water clusters, and compare their performance with that of MB-pol, an explicit many-body model that has been shown to correctly predict the properties of water across the entire phase diagram. Based on these comparisons, we use MB-pol as a reference to analyze the ability of the polarizable models to reproduce the energy landscape of liquid water at ambient conditions. We find that, while correctly reproducing the energetics of minimum-energy structures, the polarizable models examined in this study suffer from inadequate representations of many-body effects for distorted configurations. To investigate the role played by geometry-dependent representations of 1-body charge distributions in reproducing coupled cluster data for both interaction and many-body energies, we introduce a simplified version of MB-pol that adopts fixed atomic charges and demonstrate that the new model retains the same accuracy as the original MB-pol model. Based on the analyses presented in this study, we believe that future developments of both polarizable and explicit many-body models should continue in parallel and would benefit from synergistic efforts aimed at integrating the best aspects of the two theoretical/computational frameworks. </p> </div> </div> </div>

scholarly journals Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals

2015 ◽  
Vol 143 (24) ◽  
pp. 244106 ◽  
Author(s):  
Alejandro J. Garza ◽  
Ana G. Sousa Alencar ◽  
Gustavo E. Scuseria
Keyword(s):  
Coupled Cluster ◽  
Density Functionals ◽  
Actinide Chemistry
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