相关论文: Anharmonic and Quantum Fluctuations in Molecular C…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
Accurate molecular crystal structure prediction is a fundamental goal in academic and industrial condensed matter research and polymorphism is arguably the biggest obstacle on the way. We tackle this challenge in the difficult case of the…
The efficient and accurate calculation of how ionic quantum and thermal fluctuations impact the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main challenges of solid state physics, especially when strong…
The most important recent results in the theory of phase transitions and quantum effects in quantum anharmonic crystals are presented and discussed. In particular, necessary and sufficient conditions for a phase transition to occur at some…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
The phase-field crystal equation, a parabolic, sixth-order and nonlinear partial differential equation, has generated considerable interest as a possible solution to problems arising in molecular dynamics. This is because the phase-field…
Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the crystal structures are stabilized. Here we develop the paired…
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…
A unified theory of phase transitions and quantum effects in quantum anharmonic crystals is presented. In its framework, the relationship between these two phenomena is analyzed. The theory is based on the representation of the model Gibbs…
Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A…
Quantitative evaluations of the free energy of materials must take into account thermal and zero-point energy fluctuations. While these effects can easily be estimated within a harmonic approximation, corrections arising from the anharmonic…
We present a theoretical study of classical Wigner crystals in two- and three-dimensional isotropic parabolic traps aiming at understanding and quantifying the configurational uncertainty due to the presence of multiple stable…
Geometrical constructions, such as the tangent construction on the molar free energy for determining whether a particular composition of a solution, is stable, are related to similar tangent constructions on the orientation-dependent…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
Crystals form regular and robust structures that under extreme conditions can melt and recrystallize into different arrangements in a process that is called crystal metamorphism. While crystals exist due to the breaking of a continuous…
Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…
Recently, it was shown that a theoretical description of nucleation based on fluctuating hydrodynamics and classical density functional theory can be used to determine non-classical nucleation pathways for crystallization (Lutsko, Sci. Adv.…
Spectra of the geometric collective model of atomic nuclei are analyzed to identify chaotic correlations among nonrotational states. The model has been previously shown to exhibit a high degree of variability of regular and chaotic…
Theoretical frameworks used to qualitatively and quantitatively describe nuclear dynamics in solids are often based on the harmonic approximation. However, this approximation is known to become inaccurate or to break down completely in many…