Ab initio Methods for the Study of Molecular Systems for Nanometer Technology: Toward the First-Principles Design of Molecular Computers

1998 ◽  
Vol 852 (1 MOLECULAR ELE) ◽  
pp. 68-94 ◽  
Author(s):  
JORGE M. SEMINARIO ◽  
JAMES M. TOUR
Keyword(s):  
Ab Initio ◽  
First Principles ◽  
Ab Initio Methods ◽  
Molecular Systems ◽  
Nanometer Technology ◽  
Molecular Computers

scholarly journals Computational Methods for Ab Initio Molecular Dynamics

2018 ◽  
Vol 2018 ◽  
pp. 1-14 ◽  
Author(s):  
Eric Paquet ◽  
Herna L. Viktor
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Path Integrals ◽  
Ab Initio Molecular Dynamics ◽  
Molecular Systems ◽  
Hartree Fock ◽  
Computational Perspective

Ab initio molecular dynamics is an irreplaceable technique for the realistic simulation of complex molecular systems and processes from first principles. This paper proposes a comprehensive and self-contained review of ab initio molecular dynamics from a computational perspective and from first principles. Quantum mechanics is presented from a molecular dynamics perspective. Various approximations and formulations are proposed, including the Ehrenfest, Born–Oppenheimer, and Hartree–Fock molecular dynamics. Subsequently, the Kohn–Sham formulation of molecular dynamics is introduced as well as the afferent concept of density functional. As a result, Car–Parrinello molecular dynamics is discussed, together with its extension to isothermal and isobaric processes. Car–Parrinello molecular dynamics is then reformulated in terms of path integrals. Finally, some implementation issues are analysed, namely, the pseudopotential, the orbital functional basis, and hybrid molecular dynamics.

Accurate prediction of Pressure and Temperature T1/2 Variation in Solid State Spin Crossover by Ab Initio Methods: the [CoII(dpzca)2] case

2021 ◽  
Author(s):  
Luca Bondì ◽  
Sally Brooker ◽  
Federico Totti
Keyword(s):  
Solid State ◽  
Ab Initio ◽  
First Principles ◽  
Spin Crossover ◽  
Second Order ◽  
Accurate Prediction ◽  
Ab Initio Methods ◽  
State Spin

Spin crossover (SCO) is among the most complicated second-order transitions to be modelled from first principles; especially solid state SCO with the added complexity of (a) interacting molecules and (b)...

Determination of acidic dissociation constants of L-phenylalanyl-glycine and L-alanyl-L-alanine in water using ab initio methods

2014 ◽  
Vol 2 (42) ◽  
pp. 263-263
Author(s):  
Farhoush Kiani ◽  
Mahmoud Tajbakhsh ◽  
Fereydoon Ashrafi ◽  
Nesa Shafiei ◽  
Azar Bahadori ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dissociation Constants ◽  
Ab Initio Methods ◽  
Acidic Dissociation

Flexoelectricity in atomic monolayers from first principles

Nanoscale ◽  
2020 ◽  
Author(s):  
Shashikant Kumar ◽  
David Codony ◽  
Irene Arias ◽  
Phanish Suryanarayana
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Functional Theory ◽  
Group Iii ◽  
Flexoelectric Effect ◽  
Metal Dichalcogenides

We study the flexoelectric effect in fifty-four select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Group III monochalcogenides, transition metal dichalcogenides...

Study of the structure and stability of aqua ions La(H2O) n 3+ (n = 8, 9) by ab initio methods

2008 ◽  
Vol 53 (8) ◽  
pp. 1249-1255 ◽  
Author(s):  
V. Yu. Buz’ko ◽  
I. V. Sukhno ◽  
M. B. Buz’ko ◽  
A. A. Polushin ◽  
V. T. Panyushkin
Keyword(s):  
Ab Initio ◽  
Ab Initio Methods ◽  
Structure And Stability

Li Uptake in Carbon Nanotube Systems: A First Principles Investigation

2001 ◽  
Vol 706 ◽  
Author(s):  
Vincent Meunier ◽  
Jeremy Kephart ◽  
Christopher Roland ◽  
Jerry Bernholc
Keyword(s):  
Carbon Nanotube ◽  
Ab Initio ◽  
Ball Milling ◽  
First Principles ◽  
Topological Defects ◽  
Ion Bombardment ◽  
Ion Uptake ◽  
Li Ion ◽  
Pass Through ◽  
Non Equilibrium

AbstractCarbon nanotube systems can substantially increase their capacity for Li ion uptake, provided that the nanotube interiors become accessible to the ions. We examine theoretically, with ab initio simulations, the ability of Li ions to enter a nanotube interior. While our calculations show that it is quite unlikely for the ions to pass through pristine nanotubes, they are much more likely to enter via large-sized topological defects consisting of at least 9- or more membered rings. It is unlikely that such defects are formed spontaneously, but it may be possible to induce such topological defects by violent non-equilibrium means such as ball milling, chemical means and/or ion bombardment. Indeed, recent experiments on ball milled nanotube samples do report an important increase in the Li ion uptake.

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