Zobrazeno 1 - 10
of 305
pro vyhledávání: '"Schaetzle P"'
Autor:
Cheng, Lixue, Szabó, P. Bernát, Schätzle, Zeno, Kooi, Derk, Köhler, Jonas, Giesbertz, Klaas J. H., Noé, Frank, Hermann, Jan, Gori-Giorgi, Paola, Foster, Adam
Variational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows in principle straightforward extraction of any other observable of interest, besides the energy, but in prac
Externí odkaz:
http://arxiv.org/abs/2409.01306
An improved penalty-based excited-state variational Monte Carlo approach with deep-learning ansatzes
We introduce several improvements to the penalty-based variational quantum Monte Carlo (VMC) algorithm for computing electronic excited states, and demonstrate that the accuracy of the updated method is competitive with other available excited-state
Externí odkaz:
http://arxiv.org/abs/2405.17089
Autor:
Schätzle, Philip, Ghassemizadeh, Reyhaneh, Urban, Daniel F., Wellens, Thomas, Knittel, Peter, Reiter, Florentin, Jeske, Jan, Hahn, Walter
We investigate the spin-coherence decay of NV$^-$-spins interacting with the strongly-coupled bath of nitrogen defects in diamond layers. For thin diamond layers, we demonstrate that the spin-coherence times exceed those of bulk diamond, thus allowin
Externí odkaz:
http://arxiv.org/abs/2401.16169
Computing accurate yet efficient approximations to the solutions of the electronic Schr\"odinger equation has been a paramount challenge of computational chemistry for decades. Quantum Monte Carlo methods are a promising avenue of development as thei
Externí odkaz:
http://arxiv.org/abs/2307.14123
Autor:
Bruckmaier, F., Allert, R. D., Neuling, N. R., Amrein, P., Littin, S., Briegel, K. D., Schätzle, P., Knittel, P., Zaitsev, M., Bucher, D. B.
Understanding diffusion in microstructures plays a crucial role in many scientific fields, including neuroscience, cancer or energy research. While magnetic resonance (MR) methods are the gold standard for diffusion measurements, spatial encoding in
Externí odkaz:
http://arxiv.org/abs/2303.03516
Autor:
Allert, Robin D., Bruckmaier, Fleming, Neuling, Nick R., Freire-Moschovitis, Fabian A., Liu, Kristina S., Schrepel, Claudia, Schätzle, Philip, Knittel, Peter, Hermans, Martin, Bucher, Dominik B.
Lab-on-a-chip (LOC) applications have emerged as invaluable physical and life sciences tools. The advantages stem from advanced system miniaturization, thus, requiring far less sample volume while allowing for complex functionality, increased reprodu
Externí odkaz:
http://arxiv.org/abs/2209.01651
Obtaining accurate ground and low-lying excited states of electronic systems is crucial in a multitude of important applications. One ab initio method for solving the Schr\"odinger equation that scales favorably for large systems is variational quant
Externí odkaz:
http://arxiv.org/abs/2203.09472
Autor:
Eichmann, Sascha, Schätzle, Reiner M.
In this article we consider positivity issues for the clamped plate equation with high tension $\gamma>0$. This equation is given by $\Delta^2u - \gamma\Delta u=f$ under clamped boundary conditions. Here we show, that given a positive $f$, i.e. upwar
Externí odkaz:
http://arxiv.org/abs/2106.09341
Variational quantum Monte Carlo (QMC) is an ab-initio method for solving the electronic Schr\"odinger equation that is exact in principle, but limited by the flexibility of the available ansatzes in practice. The recently introduced deep QMC approach
Externí odkaz:
http://arxiv.org/abs/2010.05316
We study long-time existence and asymptotic behavior for the $L^2$-gradient flow of the Willmore energy, under the condition that the initial datum is a torus of revolution. We show that if an initial datum has Willmore energy below $8\pi$ then the s
Externí odkaz:
http://arxiv.org/abs/2005.13500