Zobrazeno 1 - 10
of 280
pro vyhledávání: '"Jaroń T"'
Autor:
Wines, Daniel, Ibrahim, Akram, Gudibandla, Nishwanth, Adel, Tehseen, Abel, Frank M., Jois, Sharadh, Saritas, Kayahan, Krogel, Jaron T., Yin, Li, Berlijn, Tom, Hanbicki, Aubrey T., Stephen, Gregory M., Friedman, Adam L., Krylyuk, Sergiy, Davydov, Albert, Donovan, Brian, Jamer, Michelle E., Walker, Angela R. Hight, Choudhary, Kamal, Tavazza, Francesca, Ataca, Can
Two-dimensional (2D) 1T-VSe$_2$ has prompted significant interest due to the discrepancies regarding alleged ferromagnetism (FM) at room temperature, charge density wave (CDW) states and the interplay between the two. We employed a combined Diffusion
Externí odkaz:
http://arxiv.org/abs/2409.19082
Autor:
Ahn, Jeonghwan, Hong, Iuegyun, Lee, Gwangyoung, Shin, Hyeondeok, Benali, Anouar, Kwon, Yongkyung, Krogel, Jaron T.
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe$_2$, a representative transition metal dichalcogenide (TMD) with strong interlayer inte
Externí odkaz:
http://arxiv.org/abs/2408.10156
Autor:
Ghosh, Swarnava, Ann, Jeonghwan, Kang, Seoung-Hun, Jeong, Dameul, Eisenbach, Markus, Kwon, Young-Kyun, Reboredo, Fernando A., Krogel, Jaron T., Yoon, Mina
In this study, we evaluate the predictive power of density functional theory (DFT) for the magnetic properties of MnBi\(_2\)Te\(_4\) (MBT), an intrinsically magnetic topological insulator with potential applications in spintronics and quantum computi
Externí odkaz:
http://arxiv.org/abs/2408.03248
Autor:
Wines, Daniel, Ahn, Jeonghwan, Benali, Anouar, Kent, Paul R. C., Krogel, Jaron T., Kwon, Yongkyung, Mitas, Lubos, Reboredo, Fernando A., Rubenstein, Brenda, Saritas, Kayahan, Shin, Hyeondeok, Štich, Ivan, Ataca, Can
The field of two-dimensional (2D) materials has grown dramatically in the last two decades. 2D materials can be utilized for a variety of next-generation optoelectronic, spintronic, clean energy, and quantum computation applications. These 2D structu
Externí odkaz:
http://arxiv.org/abs/2406.02753
We have investigated interlayer interactions in the bilayer PtTe$_{2}$ system, which influence the electronic energy bands near the Fermi levels. Our diffusion Monte Carlo (DMC) calculations for the high-symmetry bilayer stackings (AA, AB, AC) manife
Externí odkaz:
http://arxiv.org/abs/2404.12461
Autor:
Gustafson, Erik J., Tiihonen, Juha, Chamaki, Diana, Sorourifar, Farshud, Mullinax, J. Wayne, Li, Andy C. Y., Maciejewski, Filip B., Sawaya, Nicolas PD, Krogel, Jaron T., Neira, David E. Bernal, Tubman, Norm M.
Variational quantum eigensolvers are touted as a near-term algorithm capable of impacting many applications. However, the potential has not yet been realized, with few claims of quantum advantage and high resource estimates, especially due to the nee
Externí odkaz:
http://arxiv.org/abs/2404.02951
Autor:
Shin, Hyeondeok, Gasperich, Kevin, Rojas, Tomas, Ngo, Anh T., Krogel, Jaron T., Benali, Anouar
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely capturing el
Externí odkaz:
http://arxiv.org/abs/2403.03466
Autor:
Iyer, Gopal R., Whelpley, Noah, Tiihonen, Juha, Kent, Paul R. C., Krogel, Jaron T., Rubenstein, Brenda M.
Stochastic electronic structure theories, e.g., Quantum Monte Carlo methods, enable highly accurate total energy calculations which in principle can be used to construct highly accurate potential energy surfaces. However, their stochastic nature pose
Externí odkaz:
http://arxiv.org/abs/2402.13189
We propose an improved twist-averaging scheme for quantum Monte Carlo methods that use converged Kohn-Sham or Hartree-Fock orbitals as the reference. This twist-averaging technique is tailored to sample the Brillouin zone of magnetic metals, although
Externí odkaz:
http://arxiv.org/abs/2401.06926
Autor:
Ichibha, Tom, Nikaido, Yutaka, Bennett, M. Chandler, Krogel, Jaron T., Hongo, Kenta, Maezono, Ryo, Reboredo, Fernando A.
Pseudopotential locality errors have hampered the applications of the diffusion Monte Carlo (DMC) method in materials containing transition metals, in particular oxides. We have developed locality error free effective core potentials, pseudo-Hamilton
Externí odkaz:
http://arxiv.org/abs/2310.08238