Related papers: Computer simulation of electronic excitations in b…
We show that the time evolution of the wave function of a quantum mechanical many particle system can be implemented very efficiently on a quantum computer. The computational cost of such a simulation is comparable to the cost of a…
There is a pressing need to develop new rechargeable battery technologies that can offer higher energy storage, faster charging, and lower costs. Despite the success of existing methods for the simulation of battery materials, they can…
An early-stage version of simulation package is developed for electronic structure calculation and dynamics of atom process in large-scale systems, particularly, nm-scale or 10nm-scale systems. We adopted the Extensible Markup Language…
We perform a calculation of quantum electrodynamics effects in excited states with $l>1$ of arbitrary two-body systems up to $\alpha^6\,\mu$ order. The obtained results are valid for hadronic atoms, as long as the strong interaction effects…
Despite significant advances in electronic structure methods for the treatment of excited states, attaining an accurate description of the photoinduced processes in photoactive biomolecules is proving very difficult. For the prototypical…
Quantum simulations are designed to model quantum systems, and many compilation frameworks have been developed for executing such simulations on quantum computers. Most compilers leverage the capabilities of digital and analog quantum…
In condensed matter, it is often difficult to untangle the effects of competing interactions, and this is especially problematic for superconductors. Quantum simulators may help: here we show how exploiting the properties of highly excited…
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule.…
Quantum computers have proven to be effective in simulating many quantum systems. Simulating nuclear processes and state preparation poses significant challenges, even for traditional supercomputers. This study demonstrates the feasibility…
This thesis is a multidisciplinary contribution to the information theory of single-particle Coulomb systems in their relativistic and not relativistic description, to the theory of special functions of mathematical physics with the…
In this work, we study the pairing Hamiltonian with four particles at finite temperatures on a quantum simulator and a superconducting quantum computer. The excited states are obtained by the variational quantum deflation (VQD). The…
The calculation of excited state energies of electronic structure Hamiltonians has many important applications, such as the calculation of optical spectra and reaction rates. While low-depth quantum algorithms, such as the variational…
We present a comprehensive theoretical study of the electronic structures of the Yb atom and the Yb$_2$ molecule, respectively, focusing on their ground and lowest-lying electronically excited states. Our study includes various…
Utilizing quantum computer to investigate quantum chemistry is an important research field nowadays. In addition to the ground-state problems that have been widely studied, the determination of excited-states plays a crucial role in the…
The simulation of electronic properties is a pivotal issue in modern electronic structure theory, driving significant efforts over the past decades to develop protocols for computing energy derivatives. In this work, we address this problem…
The ground and a few excited states of the beryllium atom in external uniform magnetic fields are calculated by means of our 2D mesh Hartree-Fock method for field strengths ranging from zero up to 2.35*10^9T. With changing field strength…
Two of the most challenging tasks in molecular simulation consist in capturing the properties of systems with long-range interactions (e.g. electrolyte solutions) as well as systems containing large molecules such as hydrogels. For the…
Electrochemical systems are important for a sustainable and defossilized energy system of the future. While accurate and precise, the corresponding electrochemical measurements, in which many reactions may occur simultaneously, often do not…
Examining and controlling the interaction between semiconductor quantum qubits and their environment can boost semiconductor quantum technologies, which have many applications in table-top quantum computing hardware. Electron beams in…
We propose a pseudopotential for the electron-electron Coulomb interaction to improve the efficiency of many-body electronic structure calculations. The pseudopotential accurately replicates the scattering properties of the Coulomb…