相关论文: Quantum Computing for Electronic Circular Dichrois…
Simulating complex physical systems is crucial for understanding and predicting phenomena across diverse fields, such as fluid dynamics and heat transfer, as well as plasma physics and structural mechanics. Traditional approaches rely on…
High failure rates in cardiac drug development necessitate virtual clinical trials via electrocardiogram (ECG) generation to reduce risks and costs. However, existing ECG generation models struggle to balance morphological realism with…
The behavior of polyatomic molecules around their equilibrium positions can be regarded as quantum coupled anharmonic oscillators. Solving the corresponding Schr\"odinger equations can interpret or predict experimental spectra of molecules.…
We construct the effective potential for a QCD-like theory using the auxiliary field method. The chiral phase transition exhibited by the model at finite temperature and the quark chemical potential is studied from the viewpoint of the…
Computing the similarity between two DNA sequences is of vital importance in bioscience, yet it can be computationally expensive on classical hardware. For example, the edit distance with move operations (EDM), a DNA similarity measure of…
High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…
Quantum Hall states are characterized by a topological invariant, the many-body Chern number, which determines their quantized Hall conductivity. This invariant also emerges in circular dichroic responses, namely, by applying a circular…
Quantum computing has attracted considerable attention in recent years because it promises speed-ups that conventional supercomputers cannot offer, at least for some applications. Though existing quantum computers are, in most cases, still…
Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
Spectroscopy is the most important method for probing the structure of molecules. However, predicting molecular spectra on classical computers is computationally expensive, with the most accurate methods having a cost that grows…
We demonstrate electron magnetic linear dichroism as a quantitative probe of vectorial magnetic order parameters with nanometer resolution in transmission electron microscopy. Explicit inclusion of vectorial core-level exchange splitting…
A novel optical method for distinguishing chiral molecules is proposed and validated within a quantum simulator employing a trapped-ion qudit. This approach correlates the sign disparity of the dipole moment of chiral molecules with…
Nanophotonic concepts can improve many measurement techniques by enhancing and tailoring the light-matter interaction. However, the optical response of devices that implement such techniques can be intricate, depending on the sample under…
Molecular biology and biochemistry interpret microscopic processes in the living world in terms of molecular structures and their interactions, which are quantum mechanical by their very nature. Whereas the theoretical foundations of these…
A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules. Electronic…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
Circular Dichroism (CD) spectroscopy has evolved from a purely solution based method towards a powerful tool in the analysis of chiral thin films. Although a straightforward technique, the genuine CD signal is often accompanied by artifacts…
Quantum simulation of chemical systems is one of the most promising near-term applications of quantum computers. The variational quantum eigensolver, a leading algorithm for molecular simulations on quantum hardware, has a serious…
Modern spectroscopic experiments in few-electron atoms reached the level of precision at which an accurate description of quantum electrodynamics (QED) effects is mandatory. In many cases, theoretical treatment of QED effects has to be…