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The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
Last years witnessed a remarkable interest in application of quantum computing for solving problems in quantum chemistry more efficiently than classical computers allow. Very recently, even first proof-of-principle experimental realizations…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced,…
For decades, computational chemistry has been posited as one of the areas in which quantum computing would revolutionize. However, the algorithmic advantages that fault-tolerant quantum computers have for chemistry can be overwhelmed by…
The purpose of this work is to retrace the steps that were made by scientists of XX century, like Bohr, Schrodinger, Heisenberg, Pauli, Dirac, for the formulation of what today represents the modern quantum mechanics and that, within two…
The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical…
In this educational paper, we will discuss calculations on the hydrogen molecule both on classical and quantum computers. In the former case, we will discuss the calculation of molecular integrals that can then be used to calculate…
The working of a quantum computer is described in the concrete example of a quantum simulator of the single-particle Schrodinger equation. We show that a register of 6-10 qubits is sufficient to realize a useful quantum simulator capable of…
Quantum computation appears to offer significant advantages over classical computation and this has generated a tremendous interest in the field. In this thesis we consider the application of quantum computers to scientific computing and…
Digital quantum computers provide a computational framework for solving the Schr\"{o}dinger equation for a variety of many-particle systems. Quantum computing algorithms for the quantum simulation of these systems have recently witnessed…
Simulations of chemical dynamics are a powerful means for understanding chemistry. However, classical computers struggle to simulate many chemical processes, especially non-adiabatic ones, where the Born-Oppenheimer approximation breaks…
Quantum mechanics has introduced a new theoretical framework for the study of molecules, enabling the prediction of properties and dynamics through the solution of the Schr\"odinger equation applied to these systems. However, solving this…
The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…
We study the three-body Coulomb problem in two dimensions and show how to calculate very accurately its quantum properties. The use of a convenient set of coordinates makes it possible to write the Schr\"{o}dinger equation only using…
With the rapid development of quantum technology, one of the leading applications is the simulation of chemistry. Interestingly, even before full scale quantum computers are available, quantum computer science has exhibited a remarkable…
As we begin to reach the limits of classical computing, quantum computing has emerged as a technology that has captured the imagination of the scientific world. While for many years, the ability to execute quantum algorithms was only a…
The Schrodinger equation is one of the most important equations in physics and chemistry and can be solved in the simplest cases by computer numerical methods. Since the beginning of the 70s of the last century the computer began to be used…
Simulating chemical systems on quantum computers has been limited to a few electrons in a minimal basis. We demonstrate experimentally that the virtual quantum subspace expansion [Phys. Rev. X 10, 011004 (2020)] can achieve full basis…