相关论文: Temperature effects in first-principles solid stat…

The Auxiliary Field Diffusion Monte Carlo method has been applied to simulate droplets of 7 and 8 neutrons. Results for realistic nucleon-nucleon interactions, which include tensor, spin--orbit and three--body forces, plus a standard…

Graphite, as a well-known carbon-based solid, is a paradigmatic example of the so-called van der Waals layered materials, which display a large anisotropy in their physical properties. Here we study quantum effects in structural and elastic…

Two first-principles simulation techniques, path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD), are applied to study hot, dense helium in the density-temperature range of 0.387 - 5.35 g/cc and 500 K -…

We report microcanonical Monte Carlo simulations of melting and superheating of a generic, Lennard-Jones system starting from the crystalline phase. The isochoric curve, the melting temperature $T_m$ and the critical superheating…

Herein, we compare the thermal vibrations of atoms in select ternary carbides with the formula Mn+1AXn ("MAX phases," M = Ti, Cr; A = Al, Si, Ge; X = C, N) as determined from first principles phonon calculations to those obtained from…

Finite temperature effects in electromagnetic transitions in nuclei contribute to many aspects of nuclear structure and astrophysically relevant nuclear reactions. While electric dipole transitions have already been extensively studied, the…

In this paper I report results for simulations of the three-dimensional gauge glass and the four-dimensional XY spin glass using the parallel tempering Monte Carlo method at low temperatures for moderate sizes. The results are qualitatively…

The effect of radial vibrations on the properties of one or two disks confined to a circular trap in contact with a thermal reservoir are investigated. The vibrational amplitudes and energies are assumed to be quantized, with the motions…

Silicon carbide, a semiconducting material, has gained importance in the fields of ceramics, electronics, and renewable energy due to its remarkable hardness and resistance. In this study, we delve into the impact of nuclear quantum motion,…

The technological performances of metallic compounds are largely influenced by atomic ordering. Although there is a general consensus that successful theories of metallic systems should account for the quantum nature of the electronic glue,…

The two-component cold atom systems with anisotropic hopping amplitudes can be phenomenologically described by a two-dimensional Ising-XY coupled model with spatial anisotropy. At low temperatures, theoretical predictions [Phys. Rev. A 72,…

We report results for simulations of the four-dimensional XY spin glass using the parallel tempering Monte Carlo method at low temperatures for moderate sizes. Our results are qualitatively consistent with earlier work on the…

We develop a comprehensive approach to simulate the deformation of mirrors and lenses due to thermal and mechanical stresses that couples efficiently to photon-based optics simulations. This expands upon previous work where we demonstrated…

In a two-part publication, we propose and analyze a formal foundation for practical calculations of vibrational mode lifetimes in solids. The approach is based on a recursion method analysis of the Liouvillian. In the first part, we derived…

An important contribution to the thermoelectric and spin-caloric transport properties in magnetic materials at elevated temperatures is the formation of a spin-disordered state due to local moment fluctuations. This effect has not been…

We report on the first results for the second-order perturbation theory correction to the ground-state energy of a nuclear many-body system in a continuum quantum Monte Carlo calculation. Second-order (and higher) perturbative corrections…

The three-dimensional anisotropic classical XY ferromagnet has been investigated by extensive Monte Carlo simulation using the Metropolis single spin flip algorithm. The magnetization ($M$) and the susceptibility ($\chi$) are measured and…

We present results from Monte Carlo simulations of the one-dimensional Ising spin glass with power-law interactions at low temperature, using the parallel tempering Monte Carlo method. For a set of parameters where the long-range part of…

We describe the implementation of the frozen-orbital and downfolding approximations in the auxiliary-field quantum Monte Carlo (AFQMC) method. These approaches can provide significant computational savings compared to fully correlating all…

We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…