相关论文: Absorbing Many-Body Correlations into Core-Optimiz…
Out-of-Time Ordered Correlators (OTOCs) are widely used to investigate information scrambling in quantum systems. However, directly computing OTOCs with classical computers is an expensive procedure. This is due to the need to classically…
We demonstrate that variations in molecular chemisorption energy on different metals, different surface terminations, and different strain conditions can be accounted for by orbital-specific changes in the substrate electronic structure.…
In decision-making problems, the outcome of an intervention often depends on the causal relationships between system components and is highly costly to evaluate. In such settings, causal Bayesian optimization (CBO) can exploit the causal…
Low-complexity carrier frequency offset (CFO) estimation and compensation in multi-user massive multiple-input multiple-output (MIMO) systems is a challenging problem. The existing CFO estimation algorithms incur tremendous increase in…
Airfoil shape optimization presents a challenge where classical solvers frequently struggle with computational efficiency and local minima. In the promising paradigm of quantum computing, the coherent Ising machine (CIM), a specialized…
Accurate channel estimation is essential for achieving the performance gains offered by reconfigurable intelligent surface (RIS)-aided wireless communications. A variety of channel estimation methods have been proposed for such systems;…
In this paper, we investigate the optimal energy efficient coordinated beamforming in multi-cell multiple-input single-output (MISO) systems with $K$ multiple-antenna base stations (BS) and $K$ single-antenna mobile stations (MS), where…
We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fixing the chemically inactive core electron states. The…
Consensus-based optimization (CBO) is a multi-agent metaheuristic derivative-free optimization algorithm that has proven to be capable of globally minimizing nonconvex nonsmooth functions across a diverse range of applications while being…
We propose a state-averaged orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for use on near-term quantum computers. Instead of parameterizing the orbital rotation operator in…
Background: Beam angle optimization (BAO) is a critical component of radiation therapy (RT) treatment planning, where small changes in beam configuration can significantly impact treatment quality, especially for proton RT. Mathematically,…
Spin-orbit coupling (SOC), the intrinsic interaction between a particle spin and its motion, is responsible for various important phenomena, ranging from atomic fine structure to topological condensed matter physics. The recent experimental…
The near-exact iCIPT2 approach for strongly correlated systems of electrons, which stems from the combination of iterative configuration interaction (iCI, an exact solver of full CI) with configuration selection for static correlation and…
Recent advances in nanotechnology have enabled researchers to manipulate small collections of quantum mechanical objects with unprecedented accuracy. In semiconductor quantum dot qubits, this manipulation requires controlling the dot…
Qubit-efficient optimization studies how large combinatorial problems can be addressed with quantum circuits whose width is far smaller than the number of logical variables. In quadratic unconstrained binary optimization (QUBO), objective…
We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density-functional theory by providing a band structure benchmark set for the valence and low-lying…
Accurate channel estimation is essential to achieve the performance gains promised by the use of reconfigurable intelligent surfaces (RISs) in wireless communications. In the uplink of multi-user orthogonal frequency division multiple…
Quantum algorithms require accurate representations of electronic states on a quantum device, yet the approximation of electronic wave functions for strongly correlated systems remains a profound theoretical challenge, with existing methods…
Consensus-based optimization (CBO) is a versatile multi-particle metaheuristic optimization method suitable for performing nonconvex and nonsmooth global optimizations in high dimensions. It has proven effective in various applications…
To solve the Kohn-Sham equation within the framework of density functional theory, we develop a scheme to construct numerical atomic orbital (NAO) basis sets by contracting truncated spherical waves (TSWs). The contraction minimizes the…