scholarly journals Coupled Valence-Bond State Molecular Dynamics Description of an Enzyme-Catalyzed Reaction in a Non-Aqueous Organic Solvent

2017 ◽  
Vol 121 (29) ◽  
pp. 7027-7041 ◽  
Author(s):  
Elise Duboué-Dijon ◽  
Eva Pluhařová ◽  
Dominik Domin ◽  
Kakali Sen ◽  
Aoife C. Fogarty ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Organic Solvent ◽  
Valence Bond ◽  
Bond State

scholarly journals An Investigation into the Approximations Used in Wave Packet Molecular Dynamics for the Study of Warm Dense Matter

Plasma ◽  
2021 ◽  
Vol 4 (2) ◽  
pp. 294-308
Author(s):  
William A. Angermeier ◽  
Thomas G. White
Keyword(s):  
Molecular Dynamics ◽  
Wave Packet ◽  
Hydrogen Plasma ◽  
Valence Bond ◽  
Dense Matter ◽  
Basis Set ◽  
Warm Dense Matter ◽  
Scaling Parameters ◽  
Oppenheimer Approximation ◽  
Semi Empirical

Wave packet molecular dynamics (WPMD) has recently received a lot of attention as a computationally fast tool with which to study dynamical processes in warm dense matter beyond the Born–Oppenheimer approximation. These techniques, typically, employ many approximations to achieve computational efficiency while implementing semi-empirical scaling parameters to retain accuracy. We investigated three of the main approximations ubiquitous to WPMD: a restricted basis set, approximations to exchange, and the lack of correlation. We examined each of these approximations in regard to atomic and molecular hydrogen in addition to a dense hydrogen plasma. We found that the biggest improvement to WPMD comes from combining a two-Gaussian basis with a semi-empirical correction based on the valence-bond wave function. A single parameter scales this correction to match experimental pressures of dense hydrogen. Ultimately, we found that semi-empirical scaling parameters are necessary to correct for the main approximations in WPMD. However, reducing the scaling parameters for more ab-initio terms gives more accurate results and displays the underlying physics more readily.

Numerical simulation of the resonant valence-bond state

1987 ◽  
Vol 35 (16) ◽  
pp. 8723-8725 ◽  
Author(s):  
Joseph Callaway
Keyword(s):  
Numerical Simulation ◽  
Valence Bond ◽  
Bond State

scholarly journals Triplet Resonating Valence Bond State and Superconductivity in Hund’s Metals

2020 ◽  
Vol 125 (7) ◽  
Author(s):  
Piers Coleman ◽  
Yashar Komijani ◽  
Elio J. König
Keyword(s):  
Valence Bond ◽  
Bond State ◽  
Resonating Valence Bond

GRASSMANNIAN APPROACH TO THE RESONATING-VALENCE-BOND STATE OF THE 2D HEISENBERG ANTIFERROMAGNET

1989 ◽  
Vol 03 (12) ◽  
pp. 925-931 ◽  
Author(s):  
YONATHAN SHAPIR ◽  
THOMAS BLUM
Keyword(s):  
Gauge Theory ◽  
Valence Bond ◽  
Heisenberg Antiferromagnet ◽  
Phase Fluctuations ◽  
Bond Yield ◽  
Bond State ◽  
Resonating Valence Bond ◽  
Grassmann Variables

A systematic representation of the resonating-valence-bond state of the 2D spin-1/2 Heisenberg antiferromagnet in terms of anticommuting Grassmann variables is derived. This representation is extended to the dilute case and the holon statistics are considered. Independent phase fluctuations on each valence-bond yield a U(1) gauge theory with low-lying gapless excitations in accordance with other approaches.

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