Related papers: Optimized Quantum Drude Oscillators for Atomic and…
Non-covalent interactions are a key ingredient to determine the structure, stability, and dynamics of materials, molecules, and biological complexes. However, accurately capturing these interactions is a complex quantum many-body problem,…
Drude oscillator potentials are a popular and computationally efficient class of polarizable models that represent each polarizable atom as a positively charged Drude core harmonically bound to a negatively charged Drude shell. We show that…
Repulsive short-range and attractive long-range van der Waals (vdW) forces have an appreciable role in the behavior of extended molecular systems. When using empirical force fields - the most popular computational methods applied to such…
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 develop a quantum embedding method that enables accurate and efficient treatment of interactions between molecules and an environment, while explicitly including many-body correlations. The molecule is composed of classical nuclei and…
We employ various quantum-mechanical approaches for studying the impact of electric fields on both nonretarded and retarded noncovalent interactions between atoms or molecules. To this end, we apply perturbative and non-perturbative methods…
In this work, we present a quantization scheme for the damped harmonic oscillator (QDHO) using a framework known as momentous quantum mechanics. Our method relies on a semiclassical dynamical system derived from an extended classical…
By means of quantum mechanics and quantum electrodynamics applied to coupled harmonic Drude oscillators, we study the interaction between two neutral atoms or molecules subject to a uniform static electric field. Our focus is to understand…
The many-body dispersion (MBD) framework is a successful approach for modeling the long-range electronic correlation energy and optical response of systems with thousands of atoms. Inspired by field theory, here we develop a…
We propose an orbital optimized method for unitary coupled cluster theory (OO-UCC) within the variational quantum eigensolver (VQE) framework for quantum computers. OO-UCC variationally determines the coupled cluster amplitudes and also…
Modeling open quantum dynamics without full knowledge of the system Hamiltonian or noise model is a key challenge in quantum control and quantum state estimation. We introduce an Augmented Quantum Neural Ordinary Differential Equation…
Solving combinatorial optimization problems on near-term quantum devices has gained a lot of attraction in recent years. Currently, most works have focused on single-objective problems, whereas many real-world applications need to consider…
Quantum annealers can solve QUBO problems efficiently but struggle with continuous optimization tasks like regression due to their discrete nature. We introduce Quadratic Continuous Quantum Optimization (QCQO), an anytime algorithm that…
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…
Designing molecules with optimized properties remains a fundamental challenge due to the intricate relationship between molecular structure and properties. Traditional computational approaches that address the combinatorial number of…
Developing scalable, fault-tolerant atomic quantum processors requires precise control over large arrays of optical beams. This remains a major challenge due to inherent imperfections in classical control hardware, such as inter-channel…
The first experimental evidence of quantum Drude oscillator behavior in liquids is determined using probabilistic machine learning-augmented iterative Boltzmann inversion applied to noble gas radial distribution functions. Furthermore,…
We present the Quantum Computer Aided Design (QCAD) simulator that targets modeling multi-dimensional quantum devices, particularly silicon multi-quantum dots (QDs) developed for quantum bits (qubits). This finite-element simulator has…
We present high-precision quantum computing simulations of three-body atoms (He, H$^-$) and molecules (H$_2^+$, HD$^+$), the latter being studied beyond the Born-Oppenheimer approximation. The Non-Iterative Disentangled Unitary Coupled…
Immense interest in quantum computing has prompted development of electronic structure methods that are suitable for quantum hardware. However, the slow pace at which quantum hardware progresses, forces researchers to implement their ideas…