Related papers: Complex potential energy surfaces: gradients with …
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
In this work, the development and implementation of the effective stochastic potential (ESP) method is presented to perform efficient conformational sampling of molecules. The overarching goal of this work is to alleviate the computational…
We report on all-optical generation and detection of high-frequency (up to about 30 GHz) surface acoustic waves (SAWs) in GaAs/AlGaAs heterostructures with short-period Au gratings on top. A highly sensitive method for SAW detection is…
Coherent potential approximation (CPA) has widely been used for studying residual resistivity of bulk alloys and electrical conductivity in inhomogeneous systems with structural disorder. Here we revisit the single-site CPA within the…
To harness the potential of noisy intermediate-scale quantum devices, it is paramount to find the best type of circuits to run hybrid quantum-classical algorithms. Key candidates are parametrized quantum circuits that can be effectively…
Fast coverage of k-space is a major concern to speed up data acquisition in Magnetic Resonance Imaging (MRI) and limit image distortions due to long echo train durations. The hardware gradient constraints (magnitude, slew rate) must be…
One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…
We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theorybased noniterative or approximate iterative treatments of triple excitations when applied to thedetermination of highly accurate potential energy…
In J. Chem. Phys. 152, 144105 (2020) Lehtola et al introduced the efficient Gaussian-basis representation of Superposition of Atomic Potentials (SAP) which "can be easily implemented in any Gaussian-basis quantum chemistry code in terms of…
We present the mathematical and numerical theory for evanescent waves in subwavelength band gap materials. We begin in the one-dimensional case, whereby fully explicit formulas for the complex band structure, in terms of the capacitance…
We study quantum imaging by applying the resolvable expressive capacity (REC) formalism developed for physical neural networks (PNNs). In this paradigm of quantum learning, the imaging system functions as a physical learning device that…
Resonant spectroscopies, which involve intermediate states with finite lifetimes, provide essential insights into collective excitations in quantum materials that are otherwise inaccessible. However, theoretical understanding in this area…
The prospect of quantum computing with a potential exponential speed-up compared to classical computing identifies it as a promising method in the search for alternative future High Energy Physics (HEP) simulation approaches. HEP…
We present a hybrid quantum classical neural network that can be trained to perform electronic structure calculation and generate potential energy curves of simple molecules. The method is based on the combination of parameterized quantum…
Highly accurate methods such as coupled cluster (CC) techniques can be used for periodic systems within the framework of the method of increments. Its extension to low-dimensional conducting system is considered. To demonstrate the…
The numerical extraction of resonant states of open quantum systems is usually a difficult problem. Regularization techniques, such as the mapping to complex coordinates or the addition of Complex Absorbing Potentials are typically…
Precise calculations of core properties in heavy-atom systems which are described by the operators heavily concentrated in atomic cores, like to hyperfine structure and P,T-parity nonconservation effects, usually require accounting for…
In this Letter we present a new method, called chain equation method (CEM), for computing a cascade of distinct modes in a two-dimensional weakly nonlinear wave system generated by narrow frequency band excitation. The CEM is a means for…
Quantum computing has been increasingly applied in nuclear physics. In this work, we combine quantum computing with the complex scaling method to address the resonance problem. Due to the non-Hermiticity introduced by complex scaling,…
Simulating a quantum system is more efficient on a quantum computer than on a classical computer. The time required for solving the Schr\"odinger equation to obtain molecular energies has been demonstrated to scale polynomially with system…