Related papers: Atomistic studies of transformation pathways and e…
While Kramers' rates have been studied for almost a century, the transition path time between states has only recently received attention. Transition paths between different energy levels are expected to be indistinguishable in shape and…
In a companion paper, we have developed a phase-space electronic structure theory of molecules in magnetic fields, whereby the electronic energy levels arise from diagonalizing a phase-space Hamiltonian $\hat H_{PS}(\bf{X},\bf{\Pi})$ that…
Single crystals of XPt$_{5}$P (X = Al, Ga, and In) were grown from a Pt-P solution at high temperatures, and ambient-pressure measurements of temperature-dependent magnetization, resistivity, and X-ray diffraction were made. Also, the…
Tunneling of an harmonically bound two-body system through an external Gaussian barrier is studied in a schematic model which allows for a better understanding of intricate quantum phenomena. The role of finite size and internal structure…
Stochastic electronic structure theories, e.g., Quantum Monte Carlo methods, enable highly accurate total energy calculations which in principle can be used to construct highly accurate potential energy surfaces. However, their stochastic…
We study the phase transition of nuclear (baryonic) matter in the model of one-dimensional random fluctuation walk. The stochastic fields (forces) influence intrinsic to Bose-Einstein correlations between two identical particles is a…
The phase transition behavior and charge storage mechanism of Pr$_2$MgZrO$_6$ (PMM), an oxygen-intercalated pseudocapacitor, were investigated through crystal structure analysis, Raman spectroscopy, ac conductivity spectroscopy, X ray…
The elliptic flow for $Z\le2$ particles in heavy ion collisions at energies from several tens to several hundreds MeV per nucleon is investigated by means of transport model,i.e. a new version of the Improved Quantum Molecular Dynamics…
We establish a computational framework to explore the atomic configuration of a metal-hydrogen (M-H) system when in equilibrium with a H environment. This approach combines Diffusive Molecular Dynamics with an iteration strategy, aiming to…
The energy-spectrum of two point-like particles interacting in a 3-D isotropic Harmonic Oscillator (H.O.) trap is related to the free scattering phase-shifts $\delta$ of the particles by a formula first published by Busch et al. It is here…
We investigate the structural properties of a two-dimensional system of ellipsoidal particles carrying a linear quadrupole moment in their center. These particles represent a simple model for a variety of uncharged, non-polar conjugated…
Accurate quantum mechanics based predictions of property trends are so important for materials design and discovery that even inexpensive approximate methods are valuable. We use the Alchemical Integral Transform (AIT) to study…
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…
The effects of pressure on the crystal structure of the three known polymorphs of magnesium sulfate have been theoretically study by means of DFT calculations up to 45 GPa. We determined that at ambient conditions gamma MgSO4 is an unstable…
It is a long-time pursuit of computations with \emph{ab initio} precision of thermal contributions to phase behaviors of condensed matters under extreme conditions. In this work, the pressure induced structural phase transitions of…
A systematic study on $\alpha$-decay half-lives for the nuclei in the range $93\leq Z \leq 118$ is done by employing various versions of proximity potentials. To obtain the more reliable results, the deformation terms are included up to…
Aluminum alloys, the most widely utilized lightweight structural materials, predominantly depend on coherent complex-structured nano-plates to enhance their mechanical properties. Despite several decades of research, the atomic-scale…
The recently developed refractory multi-principle element alloy (MPEA), AlMo$_{0.5}$NbTa$_{0.5}$TiZr, shows an interesting microstructure with cuboidal precipitates of a disordered phase (${\beta}$, bcc) coherently embedded in an ordered…
The equilibrium configuration of an engineering structure, able to withstand a certain loading condition, is usually associated with a local minimum of the underlying potential energy. However, in the nonlinear context, there may be other…
We have calculated the electronic structure of Eu for the bcc, hcp, and fcc crystal structures for volumes near equilibrium up to a calculated 90 GPa pressure using the augmented-plane wave method in the local-density approximation. The…