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Fermionic physics from ab initio path integral Monte Carlo simulations of fictitious identical particles.
J Chem Phys
October 2023
School of Chemistry, Tel Aviv University, Tel Aviv 6997801, Israel.
The ab initio path integral Monte Carlo (PIMC) method is one of the most successful methods in statistical physics, quantum chemistry and related fields, but its application to quantum degenerate Fermi systems is severely hampered by an exponential computational bottleneck: the notorious fermion sign problem. Very recently, Xiong and Xiong [J. Chem.
View Article and Find Full Text PDFMomentum distribution of the uniform electron gas at finite temperature: Effects of spin polarization.
Phys Rev E
November 2021
Center for Advanced Systems Understanding (CASUS), D-02826 Görlitz, Germany.
We carry out extensive direct path integral Monte Carlo (PIMC) simulations of the uniform electron gas (UEG) at finite temperature for different values of the spin-polarization ξ. This allows us to unambiguously quantify the impact of spin effects on the momentum distribution function n(k) and related properties. We find that interesting physical effects like the interaction-induced increase in the occupation of the zero-momentum state n(0) substantially depend on ξ.
View Article and Find Full Text PDFA new path for the UEG Journal.
United European Gastroenterol J
February 2021
Gastroenterology Department, Portuguese Oncology Institute of Porto, Porto, Portugal.
Uniform electron gas at finite temperature by fermionic-path-integral Monte Carlo simulations.
Phys Rev E
September 2020
Joint Institute for High Temperatures, Russian Academy of Sciences, Izhorskaya 13 Bldg 2, Moscow 125412, Russia.
In this paper we study thermodynamic properties of uniform electron gas (UEG) over wide density and temperature range, using the improved fermionic-path-integral Monte Carlo (FPIMC) method. This method demonstrates a significant reduction of the "fermionic sign problem," which takes place in standard path-integral Monte Carlo simulations of degenerate fermionic systems. We introduce three basic improvements.
View Article and Find Full Text PDFKinetics of the OH+HCl→H O+Cl reaction: Rate determining roles of stereodynamics and roaming and of quantum tunneling.
J Comput Chem
November 2018
Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia, Via Elce di Sotto 8, 06123, Perugia, Italy.
The OH + HCl → H O + Cl reaction is one of the most studied four-body systems, extensively investigated by both experimental and theoretical approaches. Here, as a continuation of our previous work on the OH + HBr and OH + HI reactions, which manifest an anti-Arrhenius behavior that was explained by stereodynamic and roaming effects, we extend the strategy to understand the transition to the sub-Arrhenius behavior occurring for the HCl case. As previously, we perform first-principles on-the-fly Born-Oppenheimer molecular dynamics calculations, thermalized at four temperatures (50, 200, 350, and 500 K), but this time we also apply a high-level transition-state-theory, modified to account for tunneling conditions.
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