Estimating Ground State Entanglement Entropy Using Path Integral Molecular Dynamics

Abstract We consider entanglement of first-quantized identical particles by adopting an algebraic approach. In particular, we investigate fermions whose wave functions are given by the Slater determinants, as for singlet sectors of one-matrix models. We show that the upper bounds of the general Rényi entropies are N log 2 for N particles or an N × N matrix. We compute the target space entanglement entropy and the mutual information in a free one-matrix model. We confirm the area law: the single-interval entropy for the ground state scales as $$ \frac{1}{3} $$ 1 3 log N in the large N model. We obtain an analytical $$ \mathcal{O}\left({N}^0\right) $$ O N 0 expression of the mutual information for two intervals in the large N expansion.

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Mechanistic analysis of light-driven overcrowded alkene-based molecular motors by multiscale molecular simulations

Physical Chemistry Chemical Physics ◽

10.1039/d0cp06685k ◽

2021 ◽

Vol 23 (14) ◽

pp. 8525-8540

Author(s):

Mudong Feng ◽

Michael K. Gilson

Keyword(s):

Molecular Dynamics ◽

Excited State ◽

Molecular Dynamics Simulations ◽

Ground State ◽

Molecular Motors ◽

Motor Performance ◽

Molecular Simulations ◽

Mechanistic Analysis ◽

Dynamics Simulations ◽

Shed Light

Ground-state and excited-state molecular dynamics simulations shed light on the rotation mechanism of small, light-driven molecular motors and predict motor performance. How fast can they rotate; how much torque and power can they generate?

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A Mixed Quantum-Classical Molecular Dynamics Study of the Hydroxyl Stretch in Methanol/Carbon Tetrachloride Mixtures: Equilibrium Hydrogen-Bond Structure and Dynamics at the Ground State and the Infrared Absorption Spectrum

The Journal of Physical Chemistry B ◽

10.1021/jp204245z ◽

2011 ◽

Vol 115 (29) ◽

pp. 9184-9194 ◽

Cited By ~ 19

Author(s):

Kijeong Kwac ◽

Eitan Geva

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Absorption Spectrum ◽

Carbon Tetrachloride ◽

Infrared Absorption ◽

Ground State ◽

Infrared Absorption Spectrum ◽

Structure And Dynamics ◽

Classical Molecular Dynamics

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Car–Parrinello and path integral molecular dynamics study of the intramolecular hydrogen bonds in the crystals of benzoylacetone and dideuterobenzoylacetone

Physical Chemistry Chemical Physics ◽

10.1039/c4cp02569e ◽

2014 ◽

Vol 16 (42) ◽

pp. 23026-23037 ◽

Cited By ~ 16

Author(s):

Piotr Durlak ◽

Zdzisław Latajka

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Hydrogen Bonds ◽

Ab Initio ◽

Path Integral ◽

Molecular Crystal ◽

Short Hydrogen Bond ◽

Deuterated Analogue ◽

Dynamics Simulations ◽

Intramolecular Hydrogen

The dynamics of the intramolecular short hydrogen bond in the molecular crystal of benzoylacetone and its deuterated analogue are investigated using ab initio molecular dynamics simulations.

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