Zobrazeno 1 - 10
of 151
pro vyhledávání: '"Lokamani"'
Understanding the electrical conductivity of warm dense hydrogen is critical for both fundamental physics and applications in planetary science and inertial confinement fusion. We demonstrate how to calculate the electrical conductivity using the con
Externí odkaz:
http://arxiv.org/abs/2409.15160
Autor:
Lokamani, Jeffrey Kelling, Robin Ohmann, Jörg Meyer, Tim Kühne, Gianaurelio Cuniberti, Jannic Wolf, Guido Juckeland, Thomas Huhn, Peter Zahn, Francesca Moresco, Sibylle Gemming
Publikováno v:
Scientific Reports, Vol 11, Iss 1, Pp 1-9 (2021)
Abstract Due to the low corrugation of the Au(111) surface, 1,4-bis(phenylethynyl)-2,5-bis(ethoxy)benzene (PEEB) molecules can form quasi interlocked lateral patterns, which are observed in scanning tunneling microscopy experiments at low temperature
Externí odkaz:
https://doaj.org/article/4b2206daeba5424a99c43a6d91d8e9e1
Autor:
Nikolov, Svetoslav, Ramakrishna, Kushal, Rohskopf, Andrew, Lokamani, Mani, Tranchida, Julien, Carpenter, John, Cangi, Attila, Wood, Mitchell A.
Dynamic compression of iron to Earth-core conditions is one of the few ways to gather important elastic and transport properties needed to uncover key mechanisms surrounding the geodynamo effect. Herein a new machine-learned ab-initio derived molecul
Externí odkaz:
http://arxiv.org/abs/2311.08737
We created a computational workflow to analyze the potential energy surface (PES) of materials using machine-learned interatomic potentials in conjunction with the minima hopping algorithm. We demonstrate this method by producing a versatile machine-
Externí odkaz:
http://arxiv.org/abs/2311.06010
Autor:
B, Sruthil Lal S., Lokamani, Ramakrishna, Kushal, Cangi, Attila, Murali, D, Posselt, Matthias, Devi, Assa Aravindh Sasikala, Sharan, Alok
Electron dynamics of anatase TiO$_2$ under the influence of ultrashort and intense laser field is studied using the real-time time-dependent density functional theory (TDDFT). Our findings demonstrate the effectiveness of TDDFT calculations in modeli
Externí odkaz:
http://arxiv.org/abs/2306.17554
Autor:
Kumar, Sandeep, Tahmasbi, Hossein, Ramakrishna, Kushal, Lokamani, Mani, Nikolov, Svetoslav, Tranchida, Julien, Wood, Mitchell A., Cangi, Attila
We present a study on the transport and materials properties of aluminum spanning from ambient to warm dense matter conditions using a machine-learned interatomic potential (ML-IAP). Prior research has utilized ML-IAPs to simulate phenomena in warm d
Externí odkaz:
http://arxiv.org/abs/2304.09703
Linear-response time-dependent density functional theory (LR-TDDFT) simulations of disordered extended systems require averaging over different snapshots of ion configurations to minimize finite size effects due to the snapshot--dependence of the ele
Externí odkaz:
http://arxiv.org/abs/2303.09969
Publikováno v:
J. Phys. Chem. Lett. 2023
We present an analysis of the static exchange-correlation (XC) kernel computed from hybrid functionals with a single mixing coefficient such as PBE0 and PBE0-1/3. We break down the hybrid XC kernels into the exchange and correlation parts using the H
Externí odkaz:
http://arxiv.org/abs/2212.00644
Publikováno v:
J. Chem. Phys. 158, 094105 (2023)
We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the harmonically perturbed electron gas at parameters relevant for the cha
Externí odkaz:
http://arxiv.org/abs/2211.11688
We present a comprehensive investigation of the electrical and thermal conductivity of iron under high pressures at ambient temperature, employing the real-time formulation of time-dependent density functional theory (RT-TDDFT). Specifically, we exam
Externí odkaz:
http://arxiv.org/abs/2210.10132