Otevíráme PhD pozici na téma „Electronic structure quantum Monte Carlo“
Odkaz s bližšími informacemi
Odkaz s bližšími informacemi
Prediction of induced magnetism in 2D Ti2C based MXene by manipulating the mixed surface functionalization and metal substitution computed by xTB model Hamiltonian of the DFTB method Odkaz zde: https://doi.org/10.1039/D3CP05665A Abstrakt: We employed the recently developed density functional tight binding (DFTB) method’s Hamiltonian, GFN1-xTB, for modeling the mixed termination in Ti2C MXene, namely three types…
Excitons, optical spectra, and electronic properties of semiconducting Hf-based MXenes Odkaz zde: https://doi.org/10.1063/5.0197238 Abstrakt: Semiconducting MXenes are an intriguing two-dimensional (2D) material class with promising electronic and optoelectronic properties. Here, we focused on recently prepared Hf-based MXenes, namely, Hf3C2O2 and Hf2CO2. Using the first-principles calculation and excited state corrections, we proved their dynamical stability, reconciled their…
Modeling size and edge functionalization of MXene-based quantum dots and their effect on electronic and magnetic properties (ACS) Barbora Vénosová a František Karlický: Abstract In the last six years, the synthesis of MXene-based quantum dots (MXQDs) has gained widespread attention. Due to the quantum confinement effect, it is possible to significantly improve their properties compared…
Dynamic and Nondynamic Electron Correlation Energy Decomposition Based on the Node of the Hartree–Fock Slater Determinant (ACS) Martin Šulka, Katarína Šulková, Petr Jurečka a Matúš Dubecký: Abstract Distinguishing between dynamic and nondynamic electron correlation energy is a fundamental concept in quantum chemistry. It can be challenging to make a clear distinction between the two types…
V soutěži Česká hlavička, která si klade za cíl podporovat mladé nadané studenty v oblasti technických a přírodovědných oborů, se Šimon umístil na druhém místě v kategorii UNIVERSUM „Člověk a exaktní vědy“. Jeho práce zaměřená na „Elektronické a optické vlastnosti polovodičových MXenů na bázi molybden“ získala uznání odborné poroty a otevřela mu dveře pro budoucí…