Related papers: Improved sensitivity and quantification for ${}^{2…
In order to describe the nonisothermal dynamics of two-phase flows or binary mixtures such as colloidal suspensions consisting of colloidal particles and solvent on a microscopic level, we derive a new extended dynamical density functional…
Solid state spins in diamond, in particular negatively charged nitrogen-vacancy centers (NV), are leading contenders in the field of quantum sensing. While addressing of single NVs offers nanoscale spatial resolution, many implementations…
The nonuniform discrete Fourier transform (NUDFT) and its inverse are widely used in various fields of scientific computing. In this article, we propose a novel superfast direct inversion method for type-III NUDFT. The proposed method…
We propose a motional dynamical decoupling technique by utilizing a sequence of $\pi$-phase shifts, instead of the conventional $\pi$-pulses for spin flipping, to implement the quantum enhanced rotation sensing with a 1+2 dimensional hybrid…
Universal multiport interferometers (UMIs) have emerged as a key tool for performing arbitrary linear transformations on optical modes, enabling precise control over the state of light in essential applications of classical and quantum…
Quantum entanglement can provide enhanced precision beyond standard quantum limit (SQL), the highest precision achievable with classical means. It remains challenging, however, to observe large enhancement limited by the experimental…
Uranium dioxide (UO2) is a prototypical nuclear fuel material, yet predicting its thermophysical properties across a wide temperature range remains challenging. One factor contributing to this difficulty is the complex magnetic ordering at…
Supported nanoparticle catalysts are widely used in the chemical industry. Computational modeling of supported nanoparticles based on density functional theory (DFT) often involves structural searches of stable local minimum energy…
We study the lattice dynamics of iron superconductor FeSe, and address the fundamental question of how important is proper description of fluctuating magnetic moments in metallic systems for phonon dispersion and phonon density of states.…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
Superconducting qubits are one of the most promising candidates to implement quantum computers. The superiority of superconducting quantum computers over any classical device in simulating random but well-determined quantum circuits has…
Qudit gates for high-dimensional quantum computing can be synthesized with high precision using numerical quantum optimal control techniques. Large circuits are broken down into modules and the tailored pulses for each module can be used as…
The Quantum Fourier Transformation ($QFT$) is a key building block for a whole wealth of quantum algorithms. Despite its proven efficiency, only a few proof-of-principle demonstrations have been reported. Here we utilize $QFT$ to enhance…
Ultrafast electron diffraction (UED) instruments typically operate at kHz or lower repetition rates and rely on indirect detection of electrons. However, these experiments encounter limitations because they are required to use electron…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
We study the ability to control d-dimensional quantum systems (qudits) encoded in the hyperfine spin of alkali-metal atoms through the application of radio- and microwave-frequency magnetic fields in the presence of inhomogeneities in…
Electrically-detected magnetic resonance (EDMR) provides a highly sensitive method for reading out the state of donor spins in silicon. The technique relies on a spin-dependent recombination (SDR) process involving dopant spins that are…
Nonadiabatic effects in chemical reaction at metal surfaces, due to excitation of electron-hole pairs, stand at the frontier of the studies of gas-surface reaction dynamics. However, the first principles description of electronic excitation…
Time-dependent density functional theory (TDDFT) is a widely used method to investigate electron dynamics under various external perturbations such as laser fields. In this work, we present a novel approach to accelerate real time TDDFT…
In many fields of science, comprehensive and realistic computational models are available nowadays. Often, the respective numerical calculations call for the use of powerful supercomputers, and therefore only a limited number of cases can…