V.V. Karasiev, R.S. Jones, S.B. Trickey and Frank E. Harris Centro de Química, Instituto Venezolano de Investigaciones Científicas IVIC, Apartado 21827, Caracas 1020-A, Venezuela and Quantum Theory Project, Departments of Physics and of Chemistry, University of Florida Gainesville, FL 32611, USA; Dept. of Physics, Loyola College in Maryland 4501 N. Charles Street, Baltimore, MD 21210; Quantum T...

Many quantum algorithms, including recently proposed hybrid classical/quantum algorithms, make use of restricted tomography of the quantum state that measures the reduced density matrices, or marginals, of the full state. The most straightforward approach to this algorithmic step estimates each component of the marginal independently without making use of the algebraic and geometric structure o...

Quantum chemistry is a subdiscipline of physical chemistry, and practicing its theory by computer is a powerful approach to chemical theory problems that are rather realistic in terms of size and behaviors. We focus on development of the electronic structure theory that is capable of supplying analytic interpretation of chemical phenomena and is being advanced so that it provides accurate infor...

We present several improvements to the standard Trotter-Suzuki based algorithms used in the simulation of quantum chemistry on a quantum computer. First, we modify how Jordan-Wigner transformations are implemented to reduce their cost from linear or logarithmic in the number of orbitals to a constant. Our modification does not require additional ancilla qubits. Then, we demonstrate how many ope...

Exact first-principles calculations of molecular properties are currently intractable because their computational cost grows exponentially with both the number of atoms and basis set size. A solution is to move to a radically different model of computing by building a quantum computer, which is a device that uses quantum systems themselves to store and process data. Here we report the applicati...

A collection of new approaches to building and training neural networks, collectively referred to as deep learning, are attracting attention in theoretical chemistry. Several groups aim to replace computationally expensive ab initio quantum mechanics calculations with learned estimators. This raises questions about the representability of complex quantum chemical systems with neural networks. C...

In this paper, the quantum chemistry calculations related to the structural parameter of the chromite and molybdate anions and the complexes obtained from them with the glycine and alanine amino acids were performed. The calculations were carried out using HF and DFT methods and in the base series 6-31G *. Thermodynamic studies related to the formation of complexes have been considered and thei...

Dedicated to the memory of Prof. Jaroslav Koutecký, founder of Czech and Slovak quantum chemistry. His personal and professional contacts with Slovak chemists in the sixties initiated the formation of small groups of young quantum chemists. These groups, islands of positive deviations in theoretically oriented chemistry, were latterly almost all transformed into serious scientific laboratories,...