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Quantum Monte Carlo approaches such as the diffusion Monte Carlo (DMC) method are among the most accurate many-body methods for extended systems. Their scaling makes them well suited for defect calculations in solids. We review the various…
By studying the minimum resources required to perform a unitary transformation, families of metrics and pseudo-metrics on unitary matrices that are closely related to a recently reported quantum speed limit by the author are found.…
Many materials such as martensitic or ferromagnetic crystals are observed to be in metastable states exhibiting a fine-scale, structured spatial oscillation called microstructure; and hysteresis is observed as the temperature, boundary…
Viscoelasticity and related phenomena are of great importance in the study of mechanical properties of material especially, biological materials. Certain materials show some complex effects in mechanical tests, which cannot be described by…
When flat or on a firm mechanical substrate, the atomic composition and atomistic structure of two-dimensional crystals dictate their chemical, electronic, optical, and mechanical properties. These properties change when the two-dimensional…
Crystals are the materials which can be described by uniform periodic lattices. Traditionally, only the 1-, 2-, 3-, 4- and 6-fold rotation symmetries are allowed in crystals because other n-fold rotation symmetries are forbidden by the…
The measured $ft$-values for superallowed $0^{+} \to 0^{+}$ nuclear $\beta$-decay can be used to obtain the value of the vector coupling constant and thus to test the unitarity of the Cabibbo-Kobayashi-Maskawa matrix. An essential…
We study quantum phase transitions out of the fracton ordered phase of the $\mathbb{Z}_N$ X-cube model. These phase transitions occur when various types of sub-dimensional excitations and their composites are condensed. The condensed phases…
We investigate the electronic and structural properties of CuO, which shows significant deviations from the trends obeyed by other transition-metal monoxides. Using an extended Hubbard corrective functional, we uncover an orbitally ordered…
A one band Hubbard model with intermediate coupling is shown to describe the two most important unusual features of a normal state: linear resistivity strange metal and the pseudogap. Both the spectroscopic and transport properties of the…
Materials-realistic microscopic theoretical descriptions of copper-based superconductors are challenging due to their complex crystal structures combined with strong electron interactions. Here, we demonstrate how density functional theory…
Open cellular solids usually possess random microstructures that may contain a characteristic length scale, such as the cell size. This gives rise to size dependent mechanical properties where large systems behave differently from small…
Crystalline structure prediction is an essential prerequisite for designing materials with targeted properties. Yet, it is still an open challenge in materials design and drug discovery. Despite recent advances in computational materials…
Discrete time crystals are a special phase of matter in which time translational symmetry is broken through a periodic driving pulse. Here, we first propose and characterize an effective mechanism to generate a stable discrete time crystal…
This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…
The influence of phase transformation-induced plastic deformation in Pd|H system on the electrode surface was investigated. Since the Pd surface is subject of severe plastic deformation during this process, the structure and roughness of…
Visual inspection of industrial products is used to determine the control quality for these products. This paper deals with the problem of visual inspection of ceramic tiles industry using Wavelet Transform. The third level the coefficients…
The design of next-generation alloys through the Integrated Computational Materials Engineering (ICME) approach relies on multi-scale computer simulations to provide thermodynamic properties when experiments are difficult to conduct.…
State-of-the-art computational methods combined with common idealized structural models provide an incomplete understanding of experiments on real nanostructures, since manufacturing introduces unavoidable deviations from the design. We…
Various studies of Standard Model parameters involve measuring the properties of a coherent admixture of $D^0$ and $\overline{D}^0$ states. A typical example is the determination of the Unitarity Triangle angle $\gamma$ in the decays $B\to…