Engineering topics

Anisimov, Petr M.

Publications and source records attributed to Anisimov, Petr M..

4 records

DOE OSTI2021

Computing molecular excited states on a D-Wave quantum annealer

Abstract The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry. Towards this direction, numerous algorithmic advances have been made in the last five years. The potential of quantum annealers, which are the prototypes of adiabatic quantum computers, is yet to be fully explored. In this work, we demonstrate the use of a D-Wave quantum annealer for the calculation of excited electronic states of molecular systems. These simulations play an important role in a number of areas, such as photovoltaics, semiconductor technology and nanoscience. The excited states are treated using two methods, time-dependent Hartree–Fock (TDHF) and time-dependent density-functional theory (TDDFT), both within a commonly used Tamm–Dancoff approximation (TDA). The resulting TDA eigenvalue equations are solved on a D-Wave quantum annealer using the Quantum Annealer Eigensolver (QAE), developed previously. The method is shown to reproduce a typical basis set convergence on the example $$\hbox {H}_2$$ H 2 molecule and is also applied to several other molecular species. Characteristic properties such as transition dipole moments and oscillator strengths are computed as well. Three potential energy profiles for excited states are computed for $$\hbox {NH}_3$$ NH 3 as a function of the molecular geometry. Similar to previous studies, the accuracy of the method is dependent on the accuracy of the intermediate meta-heuristic software called qbsolv.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2021

Reduction of the molecular hamiltonian matrix using quantum community detection

Abstract Quantum chemistry is interested in calculating ground and excited states of molecular systems by solving the electronic Schrödinger equation. The exact numerical solution of this equation, frequently represented as an eigenvalue problem, remains unfeasible for most molecules and requires approximate methods. In this paper we introduce the use of Quantum Community Detection performed using the D-Wave quantum annealer to reduce the molecular Hamiltonian matrix in Slater determinant basis without chemical knowledge. Given a molecule represented by a matrix of Slater determinants, the connectivity between Slater determinants (as off-diagonal elements) is viewed as a graph adjacency matrix for determining multiple communities based on modularity maximization. A gauge metric based on perturbation theory is used to determine the lowest energy cluster. This cluster or sub-matrix of Slater determinants is used to calculate approximate ground state and excited state energies within chemical accuracy. The details of this method are described along with demonstrating its performance across multiple molecules of interest and bond dissociation cases. These examples provide proof-of-principle results for approximate solution of the electronic structure problem using quantum computing. This approach is general and shows potential to reduce the computational complexity of post-Hartree–Fock methods as future advances in quantum hardware become available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

High-Brightness Beam Technology Development for a Future Dynamic Mesoscale Materials Science Capability

A future capability in dynamic mesoscale materials science is needed to study the limitations of materials under irreversible and extreme conditions, where these limitations are caused by nonuniformities and defects in the mesoscale. This capability gap could potentially be closed with an X-ray free-electron laser (XFEL), producing 5 × 10 10 photons with an energy of 42 keV, known as the Matter–Radiation Interactions in Extremes (MaRIE) XFEL. Over the last few years, researchers at the Los Alamos National Laboratory have developed a preconceptual design for a MaRIE-class XFEL based on existing high-brightness beam technologies, including superconducting L-band cryomodules. However, the performance of a MaRIE-class XFEL can be improved and the risk of its operation reduced by investing in emerging high-brightness beam technologies, such as the development of high-gradient normal conducting radio frequency (RF) structures. Additionally, an alternative XFEL architecture, which generates a series of high-current microbunches instead of a single bunch with uniformly high current along it, may suppress the most important emittance degradation effects in the accelerator and in the XFEL undulator. In this paper, we describe the needed dynamic mesoscale materials science capability, a MaRIE-class XFEL, and the proposed microbunched XFEL accelerator architecture in detail.

47 OTHER INSTRUMENTATION↗

DOE OSTI2018

Perspectives on Designer Photocathodes for X-ray Free-Electron Lasers: Influencing Emission Properties with Heterostructures and Nanoengineered Electronic States

Here, the development of photoemission electron sources to specifically address the competing andnincreasingly stringent requirements of advanced light sources such as X-ray Free Electron Lasers (XFELs) motivates a comprehensive material-centric approach that integrates predictive compu- tational physics models, advanced nano-synthesis methods, and sophisticated surface science char- acterization with in situ correlated study of photoemission performance and properties. Related efforts in material science are adopting various forms of nanostructure (such as compositionally graded stoichiometry in heterostructured architectures, and quantum features) allowing for tailored electronic structure to control and enhance opto-electronic properties. These methods influence the mechanisms of photoemission (absorption, transport, and emission) but have not, as yet, been systematically considered for use in photocathode applications. Recent results and near-term op- portunities are described to exploit controlled functionality of nanomaterials for photoemission. An overview of the requirements and status is provided.

47 OTHER INSTRUMENTATION↗