Zobrazeno 1 - 10
of 281
pro vyhledávání: '"Pierleoni, Carlo"'
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
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:
Ruggeri, Michele, Reeves, Kyle, Hsu, Tzu-Yao, Jeanmairet, Guillaume, Salanne, Mathieu, Pierleoni, Carlo
The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with well-establishe
Externí odkaz:
http://arxiv.org/abs/2112.10689
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
Publikováno v:
Phys. Rev. B 102, 144108 (2020)
We present Coupled Electron-Ion Monte Carlo results for the principal Hugoniot of deuterium together with an accurate study of the initial reference state of shock wave experiments. We discuss the influence of nuclear quantum effects, thermal electro
Externí odkaz:
http://arxiv.org/abs/2008.00269
Publikováno v:
Phys. Rev. Lett. 124, 116401 (2020)
We study the gap closure with pressure of crystalline molecular hydrogen. The gaps are obtained from grand-canonical Quantum Monte Carlo methods properly extended to quantum and thermal crystals, simulated by Coupled Electron Ion Monte Carlo. Nuclear
Externí odkaz:
http://arxiv.org/abs/1911.06135
Publikováno v:
Phys. Rev. B 101, 085115 (2020)
We develop a method for calculating the fundamental electronic gap of semiconductors and insulators using grand canonical Quantum Monte Carlo simulations. We discuss the origin of the bias introduced by supercell calculations of finite size and show
Externí odkaz:
http://arxiv.org/abs/1910.07531