scholarly journals Path integral molecular dynamics for fermions: Alleviating the sign problem with the Bogoliubov inequality

2020 ◽  
Vol 152 (17) ◽  
pp. 171102 ◽  
Author(s):  
Barak Hirshberg ◽  
Michele Invernizzi ◽  
Michele Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Path Integral ◽  
Sign Problem ◽  
Bogoliubov Inequality

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

2014 ◽  
Vol 16 (42) ◽  
pp. 23026-23037 ◽  
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.

scholarly journals Monte Carlo simulations of the electron short-range quantum ordering in Coulomb systems and the “fermionic sign problem”.

2021 ◽  
Author(s):  
Vladimir S Filinov ◽  
Pavel Levashov ◽  
Alexander Larkin
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Path Integral ◽  
Short Range ◽  
Coulomb Systems ◽  
Thermodynamic Characteristics ◽  
Distribution Functions ◽  
Path Integral Monte Carlo ◽  
Path Integral Representation ◽  
Sign Problem

Abstract To account for the interference effects of the Coulomb and exchange interactions of electrons the new path integral representation of the density matrix has been developed in the canonical ensemble at finite temperatures. The developed representation allows to reduce the notorious ``fermionic sign problem'' in the path integral Monte Carlo simulations of fermionic systems. The obtained results for pair distribution functions in plasma and uniform electron gas demonstrate the short--range quantum ordering of electrons associated in literature with exchange--correlation excitons. The charge estimations show the excitonic electric neutrality. Comparison of the internal energy with available ones in the literature demonstrates that the short range ordering does not give noticeable contributions in integral thermodynamic characteristics. This fine physical effect was not observed earlier in the standard path integral Monte Carlo simulations.

scholarly journals Lefschetz-thimble path integral for solving the mean-field sign problem

2016 ◽  
Author(s):  
Yuya Tanizaki ◽  
Hiromichi Nishimura ◽  
Kouji Kashiwa
Keyword(s):  
Path Integral ◽  
Mean Field ◽  
Sign Problem ◽  
The Mean

Equilibrium fractionation of H and O isotopes in water from path integral molecular dynamics

2014 ◽  
Vol 135 ◽  
pp. 203-216 ◽  
Author(s):  
Carlos Pinilla ◽  
Marc Blanchard ◽  
Etienne Balan ◽  
Guillaume Ferlat ◽  
Rodolphe Vuilleumier ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Path Integral ◽  
O Isotopes ◽  
Equilibrium Fractionation
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