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We present efficient implementations of the multilevel CC2 (MLCC2) and multilevel CCSD (MLCCSD) models. As the system size increases, MLCC2 and MLCCSD exhibit the scaling of the lower level coupled cluster model. In order to treat large…
We present an easy-to-implement numerical method for analyzing electromagnetic wave propagation in dielectric rings. Our approach employs a finite-difference-based solver in cylindrical coordinates, solving a mixed electric-magnetic field…
The photon spectrum in macrocoherent atomic de-excitation via radiative emission of neutrino pairs (RENP) has been proposed as a sensitive probe of the neutrino mass spectrum, capable of competing with conventional neutrino experiments. In…
Coherent spin resonance methods such as nuclear magnetic resonance (NMR) and electron spin resonance (ESR) spectroscopy have led to spectrally highly sensitive, non-invasive quantum imaging techniques with groundbreaking applications in…
Scintillation detectors are essential tools for radiation measurement, but calibrating them accurately can be challenging, especially when full-energy peaks are not prominent. This is common in detectors like plastic scintillators. Current…
The detection of gravitational waves from extreme-mass-ratio inspirals (EMRIs) in space-borne antennas like Taiji and LISA promises deep insights into strong-field gravity and black hole physics. However, the complex, highly degenerate, and…
We formulate a quantum embedding algorithm in real-space for the simultaneous theoretical treatment of nonlocal electronic correlations and disorder, the coherent cellular dynamical mean-field theory (C-CDMFT). This algorithm combines the…
The complex range of interactions between electrons and electromagnetic fields gave rise to countless scientific and technological advances. A prime example is photon-induced nearfield electron microscopy (PINEM), enabling the detection of…
Characterizing crystal structures and interfaces down to the atomic level is an important step for designing advanced materials. Modern electron microscopy routinely achieves atomic resolution and is capable to resolve complex arrangements…
A recently developed efficient recursive approach for analytically calculating the short-time evolution of the one-particle propagator to extremely high orders is applied here for numerically studying the thermodynamical and dynamical…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
Computational tools for characterizing electromagnetic scattering from objects with uncertain shapes are needed in various applications ranging from remote sensing at microwave frequencies to Raman spectroscopy at optical frequencies.…
We present the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method to simulate multielectron dynamics in ultrafast intense laser fields from the first principles. While based on multiconfiguration expansion, it…
Radiation symmetry evaluation is critical to the laser driven Inertial Confinement Fusion (ICF), which is usually done by solving a view-factor equation model. The model is nonlinear, and the number of equations can be very large when the…
Resonant optical excitation of few-level quantum systems enables coherent quantum control, resonance fluorescence, and direct characterization of dephasing mechanisms. Experimental demonstrations have been achieved in a variety of atomic…
We have developed a position response calibration method for a micro-channel plate (MCP) detector with a delay-line anode position readout scheme. Using an {\em in situ} calibration mask, an accuracy of 8~$\mu$m and a resolution of…
We propose a new scheme to implement the self-consistent optimization of the trial wave-function in constrained path auxiliary field Quantum Monte Carlo (CP-AFQMC) in the framewok of natural orbitals. In this scheme, a new trial…
Scanning transmission electron microscopy (STEM) has become the technique of choice for quantitative characterization of atomic structure of materials, where the minute displacements of atomic columns from high-symmetry positions can be…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
Multicomponent systems are defined as chemical systems that require a quantum mechanical description of two or more different types of particles. Non-Born-Oppenheimer electron-nuclear interactions in molecules, electron-hole interactions in…