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A finite-temperature study of the degeneracy of the crystal phases in systems of soft aspherical particles.
J Chem Phys
October 2024
Institut für Theoretische Physik, TU Wien, Wiedner Hauptstraße 8-10, A-1040 Wien, Austria.
We employ classical density-functional theory to investigate the phase diagram of an assembly of mutually penetrable, parallel ellipsoids interacting via the generalized exponential model of index four (GEM-4) pair potential. We show that the crystal phases of the system are obtained from those of the spherically symmetric GEM-4 model by rescaling the lattice vectors. Performing this rescaling in combination with an arbitrary rotation of the lattice leads to infinitely many different structures with the same free energy, thereby implying their infinite degeneracy.
View Article and Find Full Text PDFFingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system.
J Chem Phys
September 2024
Department of Mathematical Sciences and Interdisciplinary Centre for Mathematical Modelling, Loughborough University, Loughborough LE11 3TU, United Kingdom.
We investigate the phase ordering (pattern formation) of systems of two-dimensional core-shell particles using Monte Carlo (MC) computer simulations and classical density functional theory (DFT). The particles interact via a pair potential having a hard core and a repulsive square shoulder. Our simulations show that on cooling, the liquid state structure becomes increasingly characterized by long wavelength density modulations and on further cooling forms a variety of other phases, including clustered, striped, and other patterned phases.
View Article and Find Full Text PDFYu-Shiba-Rusinov States in -Wave Kagome Superconductors: Self-Consistent Bogoliubov-de Gennes Calculations.
J Phys Chem Lett
September 2024
Zhejiang Key Laboratory of Quantum State Control and Optical Field Manipulation, Department of Physics, Zhejiang Sci-Tech University, 310018 Hangzhou, China.
Article Synopsis
- - Recent research into Yu-Shiba-Rusinov (YSR) states in kagome superconductors highlights the need for a deeper understanding of how local superconductivity interacts with magnetic impurities and how this varies with the strength of their interactions.
- - This study employs a numerical approach using Bogoliubov-de Gennes equations to analyze an -wave superconducting kagome model affected by a single magnetic impurity, finding that the local pair potential decreases near the impurity as interaction strength increases.
- - The research identifies a first-order phase transition at high interaction strengths, resulting in stable and metastable states, and indicates that the properties of this transition depend significantly on the chemical potential in the kagome energy spectrum.
Flat-Bottom Elastic Network Model for Generating Improved Plausible Reaction Paths.
J Chem Theory Comput
August 2024
Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki, Aichi 444-8585, Japan.
Rapid generation of a plausible reaction path connecting a given reactant and product in advance is crucial for the efficient computation of precise reaction paths or transition states. We propose a computationally efficient potential energy based on the molecular structure to generate such paths. This potential energy has a flat bottom consisting of structures without atomic collisions while preserving nonreactive chemical bonds, bond angles, and partial planar structures.
View Article and Find Full Text PDFTheoretical Modeling of Sr() He ( = 0, 1, 2) van der Waals Systems Including Spin-Orbit Coupling.
ACS Omega
July 2024
Faculty of Science of Monastir, Laboratory of Interfaces and Advanced Materials LR11ES55, Physics Department, University of Monastir, 5019 Monastir, Tunisia.
Using an ab initio methodology that incorporates pseudopotential technique in conjunction with pair potential approaches, core polarization potentials (CPP), large basis sets of Gaussian type, and full configuration interaction calculations, we investigate interaction of neutral and charged Sr( = 0,1,2) with helium atom. In this context, the core-core interaction of Sr-He is included using an accurately performed potential for the ground state at CCSD(T) level of calculation. Also, the potential energy curves and permanent and transition dipole moments of the ground state and numerous excited states have been performed respectively for SrHe and SrHe systems.
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