scholarly journals First principles molecular dynamics without self-consistent field optimization

2014 ◽  
Vol 140 (4) ◽  
pp. 044117 ◽  
Author(s):  
Petros Souvatzis ◽  
Anders M. N. Niklasson
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
First Principles Molecular Dynamics

A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions

2018 ◽  
Author(s):  
Daniel Lambrecht ◽  
Eric Berquist
Keyword(s):  
First Principles ◽  
Linear Response ◽  
Building Blocks ◽  
Field Method ◽  
Response Property ◽  
Response Properties ◽  
Consistent Field ◽  
Molecular Building Blocks ◽  
Self Consistent ◽  
Self Consistent Field

We present a first principles approach for decomposing molecular linear response properties into orthogonal (additive) plus non-orthogonal/cooperative contributions. This approach enables one to 1) identify the contributions of molecular building blocks like functional groups or monomer units to a given response property and 2) quantify cooperativity between these contributions. In analogy to the self consistent field method for molecular interactions, SCF(MI), we term our approach LR(MI). The theory, implementation and pilot data are described in detail in the manuscript and supporting information.

I. First Principles Cluster Calculations for the Electronic Structures of CuO7 Octahedron and CuO5 Pyramid

1997 ◽  
Vol 11 (32) ◽  
pp. 3733-3750 ◽  
Author(s):  
Akihiro Sano ◽  
Mikio Eto ◽  
Hiroshi Kamimura
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Field Method ◽  
Strongly Correlated ◽  
Cluster Systems ◽  
Consistent Field ◽  
Cluster Calculations ◽  
Self Consistent ◽  
Self Consistent Field

In this paper we first describe the multi-configuration self-consistent field method with configuration interaction (MCSCF-CI) which is a variational method most suitable for strongly-correlated cluster systems. Then the calculated results of CuO 6 cluster embedded in hole-doped La 2-x Sr x CuO 4 and of CuO 4 cluster in the electron-doped Nd 2-x Ce x CuO 4 are reviewed. Finally the calculated results on the electronic structure of CuO 5 pyramid embedded in the insulating YBa 2 Cu 3 O 6 and superconducting YBa2Cu3O7 are newly presented. In the latter case we will clarify an important role of the Cu-O chain in the electronic and superconducting state of YBa2Cu3O7 .

Hybrid particle–field molecular dynamics simulation for polyelectrolyte systems

2016 ◽  
Vol 18 (14) ◽  
pp. 9799-9808 ◽  
Author(s):  
You-Liang Zhu ◽  
Zhong-Yuan Lu ◽  
Giuseppe Milano ◽  
An-Chang Shi ◽  
Zhao-Yan Sun
Keyword(s):  
Molecular Dynamics ◽  
Electrostatic Interactions ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Particle Field ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Hybrid Computer ◽  
Self Consistent Field Theory

An effective hybrid computer simulation method combining molecular dynamics and self-consistent field theory is developed by including electrostatic interactions.

A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions

2018 ◽  
Author(s):  
Daniel Lambrecht ◽  
Eric Berquist
Keyword(s):  
First Principles ◽  
Linear Response ◽  
Building Blocks ◽  
Field Method ◽  
Response Property ◽  
Response Properties ◽  
Consistent Field ◽  
Molecular Building Blocks ◽  
Self Consistent ◽  
Self Consistent Field

We present a first principles approach for decomposing molecular linear response properties into orthogonal (additive) plus non-orthogonal/cooperative contributions. This approach enables one to 1) identify the contributions of molecular building blocks like functional groups or monomer units to a given response property and 2) quantify cooperativity between these contributions. In analogy to the self consistent field method for molecular interactions, SCF(MI), we term our approach LR(MI). The theory, implementation and pilot data are described in detail in the manuscript and supporting information.

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