The physical implementation of quantum information processing (QIP) is an emerging field that requires finding a suitable candidate as a quantum bit (qubit), the basic unit for quantum information, which can be organised in a scalable manner to implement quantum gates (QGs) capable of performing computational tasks. Supramolecular chemistry offers a wide range of chemical tools to bring togethe...

*Correspondence: [email protected] 1Department of Physical Chemistry, University of the Basque Country UPV/EHU, Apartado 644, Bilbao, 48080, Spain Full list of author information is available at the end of the article Abstract We analyze the efficiency of quantum simulations of fermionic and bosonic models in trapped ions. In particular, we study the optimal time of entangling gates and th...

Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named Q$^2$Chemistry, developing algorithms inspired classical in the field of wave function Hamiltonian can be conveniently mapped into qubit space, then circuits generated according to specific algorithm already implemented package or newly de...

A recent study of the interaction of a lithium atom with the thiophene molecule found a large disagreement between high-level coupled cluster (CCSD(T)/AVTZ) and quantum Monte Carlo (fixed-node diffusion Monte Carlo, or FNDMC) calculations. We address this "lithium-thiophene riddle" by analyzing the influence of crucial FNDMC simulation parameters, namely, the one-electron models, basis sets, an...

A thermochemical rather simple experimental technique is applied to determine the enthalpy of formation of Diperoxide of ciclohexanone. The study is complemented with suitable theoretical calculations at the semiempirical and ab initio levels. A particular satisfactory agreement between both ways is found for the ab initio calculation at the 6311G basis This set level. Some possible extensions ...

It is an understatement to say that the density functional theory (DFT) has strongly influenced the evolution of quantum chemistry during the past 15 years; the term “revolutionalized” is perhaps more appropriate. Based on the famous Hohenberg and Kohn theorems,1 DFT provided a sound basis for the development of computational strategies for obtaining information about the energetics, structure,...

The Global Array toolkit (GA) [1] is a powerful framework for implementing algorithms with irregular communication patterns, such as those of quantum chemistry. On the other hand, accelerators such as GPUs have shown great potential for important kernels in quantum chemistry, for example, atomic integral generation [2] and dense linear algebra in correlated methods [3]. Integration of the globa...

BY A. CEULEMANS1,*, E. LIJNEN1, P. W. FOWLER2, R. B. MALLION3 AND T. PISANSKI4 1Division of Quantum Chemistry and Physical Chemistry, Department of Chemistry, K.U. Leuven, Celestijnenlaan 200F, Heverlee 3001, Belgium 2Department of Chemistry, University of Sheffield, Sheffield S3 7HF, UK 3School of Physical Sciences, University of Kent, Canterbury CT2 7NH, UK 4Faculty of Mathematics and Physics...