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We present a theoretical approach to determine the electronic properties of nanoscale systems exhibiting strong electron-electron and electron-phonon interactions and coupled to metallic electrodes. This approach is based on an…
We present ECLIPSE (Efficient Cmb poLarization and Intensity Power Spectra Estimator), an optimized implementation of the Quadratic Maximum Likelihood (QML) method for the estimation of the power spectra of the Cosmic Microwave Background…
Cosmic microwave background (CMB) radiation data obtained by different experiments contain, besides the desired signal, a superposition of microwave sky contributions. We present a fast and robust method, using a wavelet decomposition on…
X-ray photoelectron spectroscopy (XPS) measures core-electron binding energies (CEBEs) to reveal element-specific insights into chemical environment and bonding. Accurate theoretical CEBE prediction aids XPS interpretation but requires…
In order to capture just how nonuniform and degraded the symmetry may become of an imploding inertial confinement fusion capsule one may resort to the analysis of high energy X ray point projection backlighting generated radiographs. Here…
The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly-used approach for all-electron electronic structure calculations in general - the linear…
We calculate complete basis set (CBS) limit extrapolated ionization potentials (IP) and electron affinities (EA) with Slater Type Basis sets for the molecules in the GW100 database. To this end, we present two new Slater Type orbital (STO)…
The resources needed for Particle in Cell simulations of Laser Wakefield Acceleration can be greatly reduced in many cases of interest using an envelope model. However, the inclusion of tunneling ionization in this time averaged treatment…
A novel electromagnetic particle-in-cell algorithm has been developed for fully kinetic plasma simulations on unstructured (irregular) meshes in complex body-of-revolution geometries. The algorithm, implemented in the BORPIC++ code,…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
We present a scalable implementation of the $GW$ approximation using Gaussian atomic orbitals to study the valence and core ionization spectroscopies of molecules. The implementation of the standard spectral decomposition approach to the…
We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method. The orbitals are optimized using a local potential corresponding to the complete exchange-correlation energy expression…
We present an efficient implementation of ab initio many-body quantum embedding and local correlation methods for infinite periodic systems through translational symmetry adapted interpolative separable density fitting, an approach which…
Characterising large-scale quantum systems is central to fundamental physics and essential for applications of quantum technologies. While a full characterisation requires exponentially increasing resources, focusing on application-relevant…
Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description of electron correlation remains a…
Previous studies have used numerical methods to optimize the hyperpolarizability of a one-dimensional quantum system. These studies were used to suggest properties of one-dimensional organic molecules, such as the degree of modulation of…
We present a new efficient way to perform hybrid density functional theory (DFT) based electronic structure calculation. The new method uses an interpolative separable density fitting (ISDF) procedure to construct a set of numerical…
The analysis of Integrated Energy Systems (IES) is crucial for enhancing the comprehensive and complementary utilization of clean energy across China, significantly impacting the effective planning, operational coordination, and security…
Efficient overlap estimation of high-dimensional quantum states is an important task in quantum information and a core element in computational speedups of quantum machine learning. Here we experimentally demonstrate the SWAP test that…
We present a novel approach to calculating strong field ionization dynamics of multielectron molecular targets. Adopting a multielectron wavefunction ansatz based on field-free ab initio neutral and ionic multielectron states, a set of…