Ab Initio Nonadiabatic Molecular Dynamics with Hole–Hole Tamm–Dancoff Approximated Density Functional Theory

2020 ◽  
Vol 16 (9) ◽  
pp. 5499-5511 ◽  
Author(s):  
Jimmy K. Yu ◽  
Christoph Bannwarth ◽  
Edward G. Hohenstein ◽  
Todd J. Martínez
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Functional Theory ◽  
Nonadiabatic Molecular Dynamics

scholarly journals Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory

2021 ◽  
Author(s):  
Paul Calio ◽  
Don Truhlar ◽  
Laura Gagliardi
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Cost ◽  
Ab Initio Molecular Dynamics ◽  
Functional Theory ◽  
Active Space ◽  
Pair Density ◽  
Nonadiabatic Molecular Dynamics

We present the first implementation of multiconfiguration pair-density functional theory (MC-PDFT) ab initio molecular dynamics. MC-PDFT is a multireference electronic structure method that in many cases has a similar accuracy (or even better accuracy) than complete active space second order perturbation theory (CASPT2) at a significantly lower computational cost. In this work we introduced MC-PDFT analytical gradients into the SHARC molecular dynamics program for ab initio, nonadiabatic molecular dynamics simulations. We verify our implementation by examining the intersystem crossing dynamics of thioformaldehyde, and we observe excellent agreement with recent CASPT2 and experimental findings. Moreover, with MC-PDFT we could perform dynamics with an active space that was computationally too expensive for CASPT2.

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

scholarly journals Unexpectedly Large Couplings Between Orthogonal Units in Anthraquinone Polymers

2019 ◽  
Author(s):  
Rocco Peter Fornari ◽  
Piotr de Silva
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Lone Pair ◽  
Localized States ◽  
Ab Initio Molecular Dynamics ◽  
Coupling Mechanism ◽  
Functional Theory ◽  
Pi Interactions

Directly linked polyanthraquinones have relatively large electronic couplings between charge-localized states despite near-orthogonality of the monomer units. By using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations, we investigate this unusual coupling mechanism and show that this is due to strong lone pair-pi interactions, which are maximized around orthogonal conformations. We find that such materials are largely resilient to dynamic disorder and are promising for organic electronics applications.

scholarly journals Tipping the balance: theoretical interrogation of divergent extended heterolytic fragmentations

2020 ◽  
Vol 11 (8) ◽  
pp. 2231-2242 ◽  
Author(s):  
Croix J. Laconsay ◽  
Ka Yi Tsui ◽  
Dean J. Tantillo
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Electric Field ◽  
Ab Initio ◽  
External Electric Field ◽  
Density Functional ◽  
Natural Bond Orbital ◽  
Nbo Analysis ◽  
Functional Theory

We interrogate a type of heterolytic fragmentation called a ‘divergent fragmentation’ using density functional theory (DFT), natural bond orbital (NBO) analysis, ab initio molecular dynamics (AIMD), and external electric field (EEF) calculations.

scholarly journals Polydopamine and eumelanin molecular structures investigated with ab initio calculations

2017 ◽  
Vol 8 (2) ◽  
pp. 1631-1641 ◽  
Author(s):  
Chun-Teh Chen ◽  
Francisco J. Martin-Martinez ◽  
Gang Seob Jung ◽  
Markus J. Buehler
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Md Simulations ◽  
Molecular Structures ◽  
Brute Force ◽  
Functional Theory

A set of computational methods that contains a brute-force algorithmic generation of chemical isomers, molecular dynamics (MD) simulations, and density functional theory (DFT) calculations is reported and applied to investigate nearly 3000 probable molecular structures of polydopamine (PDA) and eumelanin.

Atomic structure of the La/Pt(111) and Ce/Pt(111) surfaces revealed by DFT+U calculations

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 521-528 ◽  
Author(s):  
Polina Tereshchuk ◽  
Maurício J. Piotrowski ◽  
Juarez L. F. Da Silva
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Hubbard Model ◽  
Ab Initio ◽  
Atomic Structure ◽  
Density Functional ◽  
Functional Theory

In this work, we investigated LnPt5/Pt(111) systems (Ln = La and Ce) employing ab initio molecular dynamics based on density functional theory with Hubbard model corrections.

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