Zobrazeno 1 - 10
of 985
pro vyhledávání: '"Shepherd, P J"'
Autor:
Shepherd, Andrew J., Behunin, Ryan O.
Recognized as a potential resource for quantum technologies and a possible testbed for fundamental physics, the control and preparation of nonclassical states of mechanical oscillators has been explored extensively. Within optomechanics, quantum stat
Externí odkaz:
http://arxiv.org/abs/2407.19120
Publikováno v:
Journal of Chemical Physics (Vol.160, Issue 5), 2024
We present a robust strategy to numerically sample the Coulomb potential in reciprocal space for periodic Born-von Karman cells of general shape. Our approach tackles two common issues of plane-wave based implementations of Coulomb integrals under pe
Externí odkaz:
http://arxiv.org/abs/2310.13608
Autor:
Snedden, E. W., Angal-Kalinin, D., Bainbridge, A. R., Brynes, A. D., Buckley, S. R., Dunning, D. J., Henderson, J. R., Jones, J. K., Middleman, K. J., Overton, T. J., Pacey, T. H., Pollard, A. E., Saveliev, Y. M., Shepherd, B. J. A., Williams, P. H., Colling, M. I., Fell, B. D., Marshall, G.
The Compact Linear Accelerator for Research and Applications (CLARA) is a 250 MeV ultrabright electron beam test facility at STFC Daresbury Laboratory. A user beam line has been designed to maximise exploitation of CLARA in a variety of fields, inclu
Externí odkaz:
http://arxiv.org/abs/2309.13125
Autor:
Van Benschoten, William Z., Weiler, Laura, Smith, Gabriel J., Man, Songhang, DeMello, Taylor, Shepherd, James J.
We present a machine learning approach to calculating electronic specific heat capacities for a variety of benchmark molecular systems. Our models are based on data from density matrix quantum Monte Carlo, which is a stochastic method that can calcul
Externí odkaz:
http://arxiv.org/abs/2305.07081
Finite size error is commonly removed from coupled cluster theory calculations by $N^{-1}$ extrapolations over correlation energy calculations of different system sizes ($N$), where the $N^{-1}$ scaling comes from the total energy. However, previous
Externí odkaz:
http://arxiv.org/abs/2302.05051
We attempt to establish links between a summary curve, or modulus summary curve, MSC, of the solar background magnetic field (SBMF) derived from Principal Component Analysis, with the averaged sunspot numbers (SSN). The comparison of MSC with the who
Externí odkaz:
http://arxiv.org/abs/2207.14708
We introduce a straightforward Gaussian process regression (GPR) model for the transition structure factor of metal periodic coupled cluster singles and doubles (CCSD) calculations. This is inspired by the method introduced by Liao and Gr\"uneis for
Externí odkaz:
http://arxiv.org/abs/2204.00092
Autor:
Vaillancourt, Peter Z., Wineholt, Bennett, Shepherd, Tristan J., Pryor, Sara C., Lantz, Jeffrey, Knepper, Richard, Wolski, Rich, Myers, Christopher R., Trumbore, Ben, Reynolds, Resa, Sprouse, Jodie, Lifka, David
A National Science Foundation-sponsored container runtimes investigation was conducted by the Aristotle Cloud Federation to better understand the challenges of selecting and using Docker, Singularity, and X-Containers. The main goal of this investiga
Externí odkaz:
http://arxiv.org/abs/2109.12186
The density matrix quantum Monte Carlo (DMQMC) set of methods stochastically samples the exact $N$-body density matrix for interacting electrons at finite temperature. We introduce a simple modification to the interaction picture DMQMC method (IP-DMQ
Externí odkaz:
http://arxiv.org/abs/2108.06252
Publikováno v:
Nat Comput Sci 1, 801-808 (2021)
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a central r
Externí odkaz:
http://arxiv.org/abs/2103.06318