Quantum computerVariational quantum algorithmAnsatzGround state energyQuantum computers can be used to calculate the electronic structure and estimate the ground state energy of many-electron molecular systems. In the present study, we implement the Variational Quantum Eigensolver (VQE) algorithm, as a ...
Computer Science - LearningGeneral Relativity and Quantum CosmologyStatistics - Machine LearningThe problem of using observed correlations to infer causal relations is relevant to a wide variety of scientific disciplines. Yet given correlations between just two classical variables, it is impossible to ...
The electronic structure (ES) problem, namely, solving for the ground- or low-lying eigenstates of the Schrödinger equation for atoms, molecules, and materials, is an important problem in theoretical chemistry and physics. There are several approaches to solving this problem on a quantum comput...
Beginning with an interface to common electronic structure packages, it simplifies the translation between a molecular specification and a quantum circuit for solving or studying the electronic structure problem on a quantum computer, minimizing the amount of domain expertise required to enter the field....
Computer Sciences Neuromorphic system uses quantum effects to find optimal solutions to complex problems It's easy to solve a 3x3 Rubik's cube, says Shantanu Chakrabartty, the Clifford W. Murphy Professor and vice dean for research and graduate education in the McKelvey School of Engineering ...
A binary structure in Computer Science refers to a planar structure composed of two kinds of materials, where each element is filled with either material 1 or material 2, represented by a distribution function. AI generated definition based on: Intelligent Nanotechnology, 2023 ...
The structure of a C1500 cluster modeling a "planar" polymeric buckminsterfullerene(VIII) is determined by the PM3 quantum-chemical method. The cluster consists of 25 oblate octa-, hexa-, and tetra-vadoi:10.1134/S1070363206110107S. G. Semenov...
Quantum Espresso Abinit (DOS Stll in development) Lobster (Stll in development) Documentation For versions 6.1.0 and above, the documentation is found here:https://romerogroup.github.io/pyprocar/ The prior documentation is found here:https://romerogroup.github.io/pyprocar5.6.6/ ...
Using density matrix embedding theory as a problem decomposition technique, and an ion-trap quantum computer, we simulate a ring of 10 hydrogen atoms without freezing any electrons. The originally 20-qubit system is decomposed into 10 two-qubit problems, making it amenable to currently available ...
Progress in the discovery of new materials has been accelerated by the development of reliable quantum-mechanical approaches to crystal structure prediction. The properties of a material depend very sensitively on its structure; therefore, structure prediction is the key to computational materials discover...