The Wigner formulation of quantum mechanics is used to derive a path-integral representation of the quantum density of states (DOS) of strongly correlated fermions in the canonical ensemble. A path-integral Monte Carlo approach for the simulation of DOS and other thermodynamic functions is suggested. The derived Wigner function in the phase space resembles the Maxwell-Boltzmann distribution but allows for quantum effects. We consider a three-dimensional quantum system of strongly correlated soft-sphere fermions at different densities and temperatures. The calculated properties include the DOS, momentum distribution functions, spin-resolved radial distribution functions, potentials of mean force, and related energy levels obtained from the Bohr-Sommerfeld condition. We observe sharp peaks on DOS and momentum distribution curves, which are explained by the appearance of fermionic bound states.
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http://dx.doi.org/10.1103/PhysRevE.109.024137 | DOI Listing |
J Chem Phys
January 2025
Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.
Typical path integral Monte Carlo approaches use the primitive approximation to compute the probability density for a given path. In this work, we develop the pair discrete variable representation (pair-DVR) approach to study molecular rotations. The pair propagator, which was initially introduced to study superfluidity in condensed helium, is naturally well-suited for systems interacting with a pairwise potential.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.
In this work, we propose a path integral Monte Carlo approach based on discretized continuous degrees of freedom and rejection-free Gibbs sampling. The ground state properties of a chain of planar rotors with dipole-dipole interactions are used to illustrate the approach. Energetic and structural properties are computed and compared to exact diagonalization and numerical matrix multiplication for N ≤ 3 to assess the systematic Trotter factorization error convergence.
View Article and Find Full Text PDFSci Rep
September 2024
Physics Department, Federal University of Rio Grande do Norte, Natal, Rio Grande do Norte, 59072-970, Brazil.
The generating function for polygons on the square lattice has been known for many decades and is closely related to the path integral formulation of a free fermion model. On the cubic and hypercubic lattices the generating function is still unknown and the problem remains open. It has been conjectured that the three-dimensional (3D) and higher dimensional problems are not solvable-or, to be more precise, that there are no differentiably finite (D-finite) solutions.
View Article and Find Full Text PDFRep Prog Phys
September 2024
Department of Chemical Physics, Tel Aviv University, School of Chemistry, Tel Aviv University, Tel Aviv 69978, Israel, Tel Aviv, 69978, ISRAEL.
A persistent public health challenge is finding immunization schemes that are effective in combating highly mutable pathogens such as HIV and influenza viruses. To address this, we analyze a simplified model of affinity maturation, the Darwinian evolutionary process B cells undergo during immunization. The vaccination protocol dictates selection forces that steer affinity maturation to generate antibodies.
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