相关论文: Quantum nuclear motion in silicene: Assessing stru…
Two-dimensional (2D) silicon carbide is an emergent direct band-gap semiconductor, recently synthesized, with potential applications in electronic devices and optoelectronics. Here, we study nuclear quantum effects in this 2D material by…
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,…
Path-integral molecular dynamics (PIMD) simulations have been carried out to study the influence of quantum dynamics of carbon atoms on the properties of a single graphene layer. Finite-temperature properties were analyzed in the range from…
Classical and path integral molecular dynamics (PIMD) simulations are used to study alpha-quartz and beta-quartz in a large range of temperatures at zero external stress. PIMD account for quantum fluctuations of atomic vibrations, which can…
Quantum effects on the atom delocalization in amorphous silicon have been studied by path-integral Monte Carlo simulations from 30 to 800 K. The quantum delocalization is appreciable vs. topological disorder, as seen from structural…
Despite the widespread use of silicon in modern technology, its peculiar thermal expansion is not well-understood. Adapting harmonic phonons to the specific volume at temperature, the quasiharmonic approximation, has become accepted for…
Silicene, a two-dimensional (2D) allotrope of silicon, has attracted significant interest for its electronic and mechanical properties, alongside its compatibility with various substrates. In this study, we investigate the structural and…
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…
Nuclear quantum effects (NQEs) are often central to a predictive understanding of chemical reactions and rates. While their incorporation in gas-phase reactions is well established, studies involving condensed matter often neglect or…
Accounting for nuclear quantum effects (NQEs) can significantly alter material properties at finite temperatures. Atomic modeling using the path-integral molecular dynamics (PIMD) method can fully account for such effects, but requires…
Quantum motion of atoms known as zero-point vibrations is recognized to be important at low temperatures in condensed matter systems comprised of light atoms or ions, affecting such properties and behaviors as proton-transfer reactions,…
Recent experiments have confirmed the importance of nuclear quantum effects even in large biomolecules at physiological temperature. Here we describe how the path integral formalism can be used to describe rigorously the nuclear quantum…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
To take into account nuclear quantum effects on the dynamics of atoms, the path integral molecular dynamics (PIMD) method used since 1980s is based on the formalism developed by R. P. Feynman. However, the huge computation time required for…
Organic molecular solids can exhibit rich phase diagrams. In addition to structurally unique phases, translational and rotational degrees of freedom can melt at different state points, giving rise to partially disordered solid phases. The…
Effects of nuclear dynamics on the energetics of polythiophene relevant for the performance of organic solar cells are studied for the first time. Nuclear motions change the expectation values of frontier orbital energies and the band gap…
Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence…
The electronic properties and optical response of ice and water are intricately shaped by their molecular structure, including the quantum mechanical nature of hydrogen atoms. In spite of numerous studies appeared over decades, a…
We present an accelerated ``on-the-fly'' coupled-cluster path-integral molecular dynamics (PIMD) method for finite-temperature simulations in which electron correlation and nuclear quantum effects are treated simultaneously. The approach is…
Two-dimensional (2D) materials have emerged as promising platforms for quantum technologies and optoelectronics, with defects playing a crucial role in their properties. We present a comprehensive density functional theory study of silicon…