Zobrazeno 1 - 10
of 285
pro vyhledávání: '"Ceperley, David"'
Autor:
Ly, Kevin K., Ceperley, David M.
We calculate the melting line of atomic hydrogen and deuterium up to 900 GPa with path-integral Monte Carlo using a machine-learned interatomic potential. We improve upon previous simulations of melting by treating the electrons with reptation quantu
Externí odkaz:
http://arxiv.org/abs/2409.19484
Autor:
Bonitz, Michael, Vorberger, Jan, Bethkenhagen, Mandy, Böhme, Maximilian, Ceperley, David, Filinov, Alexey, Gawne, Thomas, Graziani, Frank, Gregori, Gianluca, Hamann, Paul, Hansen, Stephanie, Holzmann, Markus, Hu, S. X., Kählert, Hanno, Karasiev, Valentin, Kleinschmidt, Uwe, Kordts, Linda, Makait, Christopher, Militzer, Burkhard, Moldabekov, Zhandos, Pierleoni, Carlo, Preising, Martin, Ramakrishna, Kushal, Redmer, Ronald, Schwalbe, Sebastian, Svensson, Pontus, Dornheim, Tobias
Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g. planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement fusion. Ther
Externí odkaz:
http://arxiv.org/abs/2405.10627
We study the electronic excitation spectra in solid molecular hydrogen (phase I) at ambient temperature and 5-90 GPa pressures using Quantum Monte Carlo methods and Many-Body Perturbation Theory. In this range, the system changes from a wide gap mole
Externí odkaz:
http://arxiv.org/abs/2311.08506
Autor:
Ceperley, David M., Jensen, Scott, Yang, Yubo, Niu, Hongwei, Pierleoni, Carlo, Holzmann, Markus
Publikováno v:
Electron. Struct. 6 (2024) 015011
Quantum Monte Carlo (QMC) can play a very important role in generating accurate data needed for constructing potential energy surfaces. We argue that QMC has advantages in terms of a smaller systematic bias and an ability to cover phase space more co
Externí odkaz:
http://arxiv.org/abs/2310.15994
We discuss the methodology of quantum Monte Carlo calculations of the effective mass based on the static self energy, $\Sigma(k,0)$. We then use variational Monte Carlo calculations of $\Sigma(k,0)$ of the homogeneous electron gas at various densitie
Externí odkaz:
http://arxiv.org/abs/2305.02274
Autor:
Niu, Hongwei, Yang, Yubo, Jensen, Scott, Holzmann, Markus, Pierleoni, Carlo, Ceperley, David M.
Publikováno v:
Phys. Rev. Lett. 130, 076102 (2023)
We survey the phase diagram of high-pressure molecular hydrogen with path integral molecular dynamics using a machine-learned interatomic potential trained with Quantum Monte Carlo forces and energies. Besides the HCP and C2/c-24 phases, we find two
Externí odkaz:
http://arxiv.org/abs/2209.00658
Autor:
Ly, Kevin K., Ceperley, David M.
The synthesis of the high temperature superconductor LaH$_{10}$ requires pressures in excess of 100 GPa, wherein it adopts a face-centered cubic structure. Upon decompression, this structure undergoes a distortion which still supports superconductivi
Externí odkaz:
http://arxiv.org/abs/2206.04146
Autor:
Ly, Kevin, Ceperley, David
Publikováno v:
J. Chem. Phys. 156, 044108 (2022)
We describe a simple scheme to perform phonon calculations with quantum Monte Carlo (QMC) methods, and demonstrate it on metallic hydrogen. Because of the energy and length scales of metallic hydrogen, and the statistical noise inherent to QMC method
Externí odkaz:
http://arxiv.org/abs/2111.07985
We develop a formalism to accurately account for the renormalization of electronic structure due to quantum and thermal nuclear motions within the Born-Oppenheimer approximation. We focus on the fundamental energy gap obtained from electronic additio
Externí odkaz:
http://arxiv.org/abs/2010.01988
Publikováno v:
Phys. Rev. B 102, 195133 (2020)
Using Quantum Monte Carlo (QMC) calculations, we investigate the insulator-metal transition observed in liquid hydrogen at high pressure. Below the critical temperature of the transition from the molecular to the atomic liquid, the fundamental electr
Externí odkaz:
http://arxiv.org/abs/2009.00652