First-Principles Many-Body Force Fields from the Gas Phase to Liquid: A “Universal” Approach

2014 ◽  
Vol 118 (28) ◽  
pp. 8042-8053 ◽  
Author(s):  
Jesse G. McDaniel ◽  
J. R. Schmidt
Keyword(s):  
Gas Phase ◽  
First Principles ◽  
Body Force ◽  
Force Fields ◽  
Many Body ◽  
Universal Approach

First-Principles Evaluation of the Potential of Borophene as a Monolayer Transparent Conductor

2017 ◽  
Author(s):  
Lyudmyla Adamska ◽  
Sridhar Sadasivam ◽  
Jonathan J. Foley ◽  
Pierre Darancet ◽  
Sahar Sharifzadeh
Keyword(s):  
First Principles ◽  
Density Functional ◽  
State Of The Art ◽  
Transparent Electrode ◽  
Visible Range ◽  
Two Dimensional ◽  
Transparent Conductor ◽  
Many Body ◽  
Functional Theory ◽  
Many Body Perturbation Theory

Two-dimensional boron is promising as a tunable monolayer metal for nano-optoelectronics. We study the optoelectronic properties of two likely allotropes of two-dimensional boron using first-principles density functional theory and many-body perturbation theory. We find that both systems are anisotropic metals, with strong energy- and thickness-dependent optical transparency and a weak (<1%) absorbance in the visible range. Additionally, using state-of-the-art methods for the description of the electron-phonon and electron-electron interactions, we show that the electrical conductivity is limited by electron-phonon interactions. Our results indicate that both structures are suitable as a transparent electrode.

Reactions in solution

2018 ◽  
Author(s):  
Dennis Sherwood ◽  
Paul Dalby
Keyword(s):  
Phase Equilibria ◽  
Gas Phase ◽  
First Principles ◽  
Unique Feature ◽  
Life Sciences ◽  
Equilibrium Mixture ◽  
Second Law ◽  
Ideal Solution ◽  
Coupled Reactions ◽  
Definition Of

Another key chapter, examining reactions in solution. Starting with the definition of an ideal solution, and then introducing Raoult’s law and Henry’s law, this chapter then draws on the results of Chapter 14 (gas phase equilibria) to derive the corresponding results for equilibria in an ideal solution. A unique feature of this chapter is the analysis of coupled reactions, once again using first principles to show how the coupling of an endergonic reaction to a suitable exergonic reaction results in an equilibrium mixture in which the products of the endergonic reaction are present in much higher quantity. This demonstrates how coupled reactions can cause entropy-reducing events to take place without breaking the Second Law, so setting the scene for the future chapters on applications of thermodynamics to the life sciences, especially chapter 24 on bioenergetics.

scholarly journals High-resolution mining of the SARS-CoV-2 main protease conformational space: supercomputer-driven unsupervised adaptive sampling

2021 ◽  
Author(s):  
Théo Jaffrelot Inizan ◽  
Frédéric Célerse ◽  
Olivier Adjoua ◽  
Dina El Ahdab ◽  
Luc-Henri Jolly ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
High Resolution ◽  
Adaptive Sampling ◽  
Force Fields ◽  
Sampling Strategy ◽  
Md Simulations ◽  
Conformational Space ◽  
Many Body ◽  
Polarizable Force Fields ◽  
Main Protease

We provide an unsupervised adaptive sampling strategy capable of producing μs-timescale molecular dynamics (MD) simulations of large biosystems using many-body polarizable force fields (PFFs).

scholarly journals Strong second harmonic generation in SiC, ZnO, GaN two-dimensional hexagonal crystals from first-principles many-body calculations

2015 ◽  
Vol 17 (14) ◽  
pp. 9533-9540 ◽  
Author(s):  
C. Attaccalite ◽  
A. Nguer ◽  
E. Cannuccia ◽  
M. Grüning
Keyword(s):  
Second Harmonic Generation ◽  
Real Time ◽  
Harmonic Generation ◽  
First Principles ◽  
Function Theory ◽  
Second Harmonic ◽  
Two Dimensional ◽  
Many Body ◽  
Ti:Sapphire Laser ◽  
Hexagonal Crystals

By using a real-time approach based on Green's function theory we predict a strong second-harmonic generation (SHG) for frequencies at which Ti:sapphire laser operates and for which the materials are transparent.

Pros and cons of time-dependent hybrid density functional approach to optical spectra of solids: a case study of CeO2

2021 ◽  
Author(s):  
Huai-Yang Sun ◽  
Shuo-Xue Li ◽  
Hong Jiang
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Computational Cost ◽  
Optical Spectra ◽  
First Principles Calculation ◽  
Many Body ◽  
Many Body Perturbation Theory ◽  
Pros And Cons ◽  
Hybrid Density Functional

Prediction of optical spectra of complex solids remains a great challenge for first-principles calculation due to the huge computational cost of the state-of-the-art many-body perturbation theory based GW-Bethe Salpeter equation...

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