相关论文: Absorbing Many-Body Correlations into Core-Optimiz…
Unitary Coupled Cluster (UCC) theory is a promising variational method for electronic structure calculations, especially for strongly correlated systems and quantum computers. However, its practical application is limited by the steep…
The optimization of radiofrequency-wave (RF) systems for fusion experiments is often performed using ray-tracing codes, which rely on the geometrical-optics (GO) approximation. However, GO fails at caustics such as cutoffs and focal points,…
Low earth orbit (LEO) satellite communication systems have gained increasing attention as a crucial supplement to terrestrial wireless networks due to their extensive coverage area. This letter presents a novel system design for LEO…
Out-of-time ordered (OTO) correlation functions describe scrambling of information in correlated quantum matter. They are of particular interest in incoherent quantum systems lacking well defined quasi-particles. Thus far, it is largely…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…
Metal Organic Frameworks (MOFs) are promising materials to help mitigate the effects of global warming by selectively absorbing $\text{CO}_{2}$ for direct capture. Accurate quantum chemistry simulations are a useful tool to help select and…
The spin-orbit coupling (SOC) in semiconductors is strongly influenced by structural asymmetries, as prominently observed in bulk crystal structures that lack inversion symmetry. Here, we study an additional effect on the SOC: the asymmetry…
Beam orientation optimization (BOO) is a key component in the process of IMRT treatment planning. It determines to what degree one can achieve a good treatment plan quality in the subsequent plan optimization process. In this paper, we have…
Coverage and capacity are the important metrics for performance evaluation in wireless networks, while the coverage and capacity have several conflicting relationships, e.g. high transmit power contributes to large coverage but high…
The coherent Ising machine (CIM) enables efficient sampling of low-lying energy states of the Ising Hamiltonian with all-to-all connectivity by encoding the spins in the amplitudes of pulsed modes in an optical parametric oscillator (OPO).…
We have combined our adaptive configuration interaction (ACI) [J.B. Schriber and F.A. Evangelista, J. Chem. Phys. 144, 161106 (2016)] with a density-fitted implementation of the second-order perturbative multireference driven similarity…
This paper considers the joint optimization of trajectory and beamforming of a wirelessly connected robot using intelligent reflective surface (IRS)-assisted millimeter-wave (mm-wave) communications. The goal is to minimize the motion…
Mutual Coupling (MC) emerges as an inherent feature in Reconfigurable Intelligent Surfaces (RISs), particularly, when they are fabricated with sub-wavelength inter-element spacing. Hence, any physically-consistent model of the RIS operation…
Zero-order optimization has recently received significant attention for designing optimal trajectories and policies for robotic systems. However, most existing methods (e.g., MPPI, CEM, and CMA-ES) are local in nature, as they rely on…
Many complex systems obey to optimality conditions that are usually not simple. Conflicting traits often interact making a Multi Objective Optimization (MOO) approach necessary. Recent MOO research on complex systems report about the Pareto…
High fidelity entanglement of an on-chip array of spin qubits poses many challenges. Spin-orbit coupling (SOC) can ease some of these challenges by enabling long-ranged entanglement via electric dipole-dipole interactions, microwave…
The input of almost every machine learning algorithm targeting the properties of matter at the atomic scale involves a transformation of the list of Cartesian atomic coordinates into a more symmetric representation. Many of the most popular…
The many-body perturbation theory within the $GW$ approximation is a widely used method for describing the electronic band structures in real materials. Its application to large-scale systems is, however, impeded by its high computational…
We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…
Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and molecules. We have developed a vector-coupling and…