Related papers: Computer simulation of electronic excitations in b…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
Numerical simulation of quantum systems is crucial to further our understanding of natural phenomena. Many systems of key interest and importance, in areas such as superconducting materials and quantum chemistry, are thought to be described…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
Simulating chemical systems is highly sought after and computationally challenging, as the number of degrees of freedom increases exponentially with the size of the system. Quantum computers have been proposed as a computational means to…
Excited states of molecules lie in the heart of photochemistry and chemical reactions. The recent development in quantum computational chemistry leads to inventions of a variety of algorithms that calculate the excited states of molecules…
A quantum unitary evolution alternated with measurements is simulated by a bubble filled with fictitious particles called amplitude quanta that move chaotically and can be transformed by the simple rules that look like chemical reactions. A…
Future quantum computers are anticipated to be able to perform simulations of quantum many-body systems and quantum field theories that lie beyond the capabilities of classical computation. This will lead to new insights and predictions for…
This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary…
Due to the wide range of technical applications of actinide elements, a thorough understanding of their electronic structure could complement technological improvements in many different areas. Quantum computing could greatly aid in this…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…
High-precision results are reported for the energy levels of $2{^1S}$ and $2{^1P}$ states of the beryllium atom. Calculations are performed using fully correlated Gaussian basis sets and taking into account the relativistic, quantum…
Exact electronic properties of a system of four Coulomb-interacting two-dimensional electrons in a parabolic confinement are reported. We show that degenerate ground states of this system are characterized by qualitatively different…
In our days, the necessity of laboratory apparatus accustoming by building up specific software objects for studying the virtual evolution of physical phenomena is a major request. In this respect, the aim of the present paper is to present…
Electrons on a helium surface form a quasi two-dimensional system which displays the highest mobility reached in condensed matter physics. We propose to use this system as a set of interacting quantum bits. We will briefly describe the…
We briefly review recent theoretical and simulation studies of charged colloidal dispersions in alternating electric fields (AC fields). The response of single colloid to an external field can be characterized by a complex polarizability,…
An overview of computational methods to describe high-dimensional potential energy surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy, computability, transferability and extensibility of the methods…
We report the implementation of electronic excited states for semi-empirical quantum chemical methods at the configuration interaction singles (CIS) and time-dependent Hartree-Fock (TDHF) level of theory in the PySEQM software. Built on…
Quantum computing is a growing field where the information is processed by two-levels quantum states known as qubits. Current physical realizations of qubits require a careful calibration, composed by different experiments, due to noise and…
Physical systems, characterized by an ensemble of interacting elementary constituents, can be represented and studied by different algebras of observables or operators. For example, a fully polarized electronic system can be investigated by…
In the preceding paper, the structure and thermodynamics of a given quantum system was represented by a corresponding classical system having an effective temperature, local chemical potential, and pair potential. Here, that formal…