Zobrazeno 1 - 10
of 282
pro vyhledávání: '"Niehaus, Thomas A."'
Autor:
Mirón, Gonzalo Díaz, Lien-Medrano, Carlos R., Banerjee, Debarshi, Monti, Marta, Aradi, B., Sentef, Michael A., Niehaus, Thomas A., Hassanali, Ali
Non-adiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of molecular systems after light absorption. These phenomena require approximations that go beyond the Born-Oppenheimer
Externí odkaz:
http://arxiv.org/abs/2409.13429
Accurate electronic bandstructures of solids are indispensable for a wide variety of applications and should provide a sound prediction of phonon-induced band gap renormalization at finite temperatures. We employ our previously introduced formalism o
Externí odkaz:
http://arxiv.org/abs/2403.14210
Publikováno v:
Phys. Rev. Materials 7 (2023), 063802
Screened range-separated hybrid (SRSH) functionals within generalized Kohn-Sham density functional theory (GKS-DFT) have been shown to restore a general $1/(r\varepsilon)$ asymptotic decay of the electrostatic interaction in dielectric environments.
Externí odkaz:
http://arxiv.org/abs/2302.12771
Due to their structured density of states, molecular junctions provide rich resources to filter and control the flow of electrons and phonons. Here we compute the out of equilibrium current-voltage characteristics and dissipated heat of some recently
Externí odkaz:
http://arxiv.org/abs/2201.11558
We investigate the feasability of improving the semi-empirical density functional based tight-binding method (DFTB) through a general and transferable many-body repulsive potential for pure silicon using a common machine-learning framework. Atomic en
Externí odkaz:
http://arxiv.org/abs/2112.03707
Publikováno v:
In Journal of Biological Chemistry January 2024 300(1)
Autor:
Niehaus, Thomas A.
A derivation of non-adiabatic coupling vectors for the density functional based tight binding method (DFTB) between ground and excited states is presented. The analytical result is valid both for semi-local and long-range corrected DFTB and includes
Externí odkaz:
http://arxiv.org/abs/2010.14840
Publikováno v:
Phys. Rev. Lett. 125, 014501 (2020)
Nanofluidic systems show great promises for applications in energy conversion, where their performance can be enhanced by nanoscale liquid-solid slip. However, efficiency is also controlled by surface charge, which is known to reduce slip. Combining
Externí odkaz:
http://arxiv.org/abs/2002.02444
We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently accurate
Externí odkaz:
http://arxiv.org/abs/1904.06906
Spectral density functions are central to the simulation of complex many body systems. Their determination requires to make approximations not only to the dynamics but also to the underlying electronic structure theory. Here, blending different metho
Externí odkaz:
http://arxiv.org/abs/1805.08748