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Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
Two models of computer, a quantum and a classical "chemical machine" designed to compute the relevant part of Shor's factoring algorithm are discussed. The comparison shows that the basic quantum features believed to be responsible for the…
Pauli first noticed the hidden SO(4) symmetry for the Hydrogen atom in the early stages of quantum mechanics [1]. Departing from that symmetry, one can recover the spectrum of a spinless hydrogen atom and the degeneracy of its states…
An historical overview is given of the relevant steps that allowed the genesis of the quantum theory of the chemical bond, starting from the appearance of the new quantum mechanics and following later developments till approximately 1931.…
Traditional methods in quantum chemistry rely on Hartree-Fock-based Slater-determinant (SD) representations, whose underlying zeroth-order picture assumes separability by particle. Here, we explore a radically different approach, based on…
Some of the biggest achievements of the modern era of particle physics, such as the discovery of the Higgs boson, have been made possible by the tremendous effort in building and operating large-scale experiments like the Large Hadron…
Quantum chemistry calculations are important applications of quantum annealing. For practical applications in quantum chemistry, it is essential to estimate a ground state energy of the Hamiltonian with chemical accuracy. However, there are…
Most continuous mathematical formulations arising in science and engineering can only be solved numerically and therefore approximately. We shall always assume that we're dealing with a numerical approximation to the solution. There are two…
Quantum computation can be achieved by preparing an appropriate initial product state of qudits and then letting it evolve under a fixed Hamiltonian. The readout is made by measurement on individual qudits at some later time. This approach…
Quantum computing has the potential to solve many computational problems exponentially faster than classical computers. The high shares of renewables and the wide deployment of converter-interfaced resources require new tools that shall…
We show how a quantum computer can be employed to elucidate reaction mechanisms in complex chemical systems, using the open problem of biological nitrogen fixation in nitrogenase as an example. We discuss how quantum computers can augment…
Quantum computational chemistry is a potential application of quantum computers that is expected to effectively solve several quantum-chemistry problems, particularly the electronic structure problem. Quantum computational chemistry can be…
The performance of computational methods for many-body physics and chemistry is strongly dependent on the choice of basis used to cast the problem; hence, the search for better bases and similarity transformations is important for progress…
Quantum computer is the key to controlling complex processes. If its hardware, in general is successfully created on the basis of the physical baggage of the 20th century, the mathematical software is fundamentally lagging behind. Feynman's…
One of the most promising suggested applications of quantum computing is solving classically intractable chemistry problems. This may help to answer unresolved questions about phenomena like: high temperature superconductivity, solid-state…
Quantum computing has emerged as a promising avenue for achieving significant speedup, particularly in large-scale PDE simulations, compared to classical computing. One of the main quantum approaches involves utilizing Hamiltonian…
A new model of quantum mechanics, Classical Quantum Mechanics, is based on the (nearly heretical) postulate that electrons are physical objects that obey classical physical laws. Indeed, ionization energies, excitation energies etc. are…
Quantum computing offers the promise of revolutionizing quantum chemistry by enabling the solution of chemical problems for substantially less computational cost. While most demonstrations of quantum computation to date have focused on…
In his seminal part IV, Ann. der Phys. Vol 81, 1926 paper, Schrodinger has developed a clear understanding about the wave equation that produces the correct quadratic dispersion relation for matter-waves and he first presents a real-valued…
In recent years, there has been tremendous progress in the development of quantum computing hardware, algorithms and services leading to the expectation that in the near future quantum computers will be capable of performing simulations for…