相关论文: Temperature effects in first-principles solid stat…
The resolving power of solid-state nuclear magnetic resonance (NMR) crystallography depends heavily on the accuracy of computational predictions of NMR chemical shieldings of candidate structures, which are usually taken to be local minima…
We simulate the three-dimensional quantum Heisenberg model with a spatially anisotropic ladder pattern using the first principles Monte Carlo method. Our motivation is to investigate quantitatively the newly established universal relation…
Deformation, a key concept in our understanding of heavy nuclei, is based on a mean-field description that breaks the rotational invariance of the nuclear many-body Hamiltonian. We present a method to analyze nuclear deformations at finite…
Spin dimer systems are a promising playground for the detailed study of quantum phase transitions. Using the magnetic field as the tuning parameter it is in principle possible to observe a crossover from the characteristic scaling near…
We analyze the dynamics of atom-laser interactions for atoms having multiple, closely spaced, excited-state hyperfine manifolds. The system is treated fully quantum mechanically, including the atom's center-of-mass degree of freedom, and…
Vacuum and thermal properties of pseudoscalar and vector charm mesons are analyzed within a self-consistent many-body approach, employing a chiral effective field theory that incorporates heavy-quark spin symmetry. Upon unitarization of the…
Quantum Monte Carlo and density-matrix renormalization group methods are used to study the coupled spin-pseudospin Hamiltonian in one-dimension (1D) that models the charge-ordering instability of the anisotropic Hubbard ladder at quarter…
The Pair Approximation method is applied to studies of the bilayer and multilayer magnetic systems with simple cubic structure. The method allows to take into account quantum effects related with non-Ising couplings. The paper adopts the…
Monte Carlo algorithms are frequently used in atomistic simulations, including for computation of magnetic parameter temperature dependences in multiscale simulations. Even though parallelization strategies for Monte Carlo simulations of…
The thermodynamics of solid (hcp) He-4 is studied theoretically by means of unbiased Monte Carlo simulations at finite temperature, in a wide range of density. This study complements and extends previous theoretical work, mainly by…
We report the results of Monte Carlo simulations on several spin glass models at low temperatures. By using the parallel tempering (Exchange Monte Carlo) technique we are able to equilibrate down to low temperatures, for moderate sizes, and…
We calculate the melting line of atomic hydrogen and deuterium up to 900 GPa with path-integral Monte Carlo using a machine-learned interatomic potential. We improve upon previous simulations of melting by treating the electrons with…
We calculate the equation of state of asymmetric nuclear matter at finite temperature based on chiral effective field theory interactions to next-to-next-to-next-to-leading order. Our results assess the theoretical uncertainties from the…
We use an atomistic spin model derived from density functional theory calculations for the ultra-thin film Pd/Fe/Ir(111) to show that temperature induces coexisting non-zero skyrmion and antiskyrmion densities. We apply the parallel…
The mean-field approximation predicts pairing and shape phase transitions in nuclei as a function of temperature or excitation energy. However, in the finite nucleus the singularities of these phase transitions are smoothed out by quantal…
By classical and path-integral molecular dynamics simulations, we study the pressure-temperature ($P$-$T$) phase diagram of LaH$_{10}$ to clarify the impact of temperature and atomic zero-point motions. We calculate the XRD pattern and…
The calculation of thermal conductivity in insulating solids at temperatures below the Debye temperature is problematic, due to the breakdown of classical and semi-classical approaches. In this work, we present a fully quantum methodology…
This work aims to present an analytical and numerical study of the magnetocaloric effects (MCE) providing realistic proposals about materials that should be chosen in the design of new refrigerator appliances around the room temperature.…
The ground state of the $S=1/2$ kagome Heisenberg antiferromagnet is now recognized as a spin liquid, but its precise nature remains unsettled, even if more and more clues point towards a gapless spin liquid. We use high temperature series…
Using variational perturbation theory, we calculate the shift in the critical temperature T_c up to five loops to lowest order in the scattering length a and find Delta T_c/T_c^{(0)} approx (1.14\pm0.11)an^{1/3}, where n is the particle…