262 citations · 4.3k across the 149 of their papers we have counts for
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Thermal PBE in warm dense matter: Does it matter and is it accurate?
Kushal Ramakrishna, Mani Lokamani, Zhandos A. Moldabekov +3
Conditional probability density functional theory has recently been used to derive the temperature dependence of the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation…
Unlocking the Power of Orbital-Free Density Functional Theory to Explore the Electronic Structure Under Extreme Conditions
Cheng Ma, Qiang Xu, Zhenhao Zhang +8
Recent advances in X-ray free-electron laser diagnostics have enabled direct probing of the electronic structure under extreme pressures and temperatures, such as those encountered…
Enhancing the Efficiency of Time-Dependent Density Functional Theory Calculations of Dynamic Response Properties
Zhandos A. Moldabekov, Sebastian Schwalbe, Uwe Hernandez Acosta +4
X-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Ti…
Orientational Effects in the Low Pair Continuum of Aluminium
Thomas Gawne, Zhandos A Moldabekov, Oliver S Humphries +6
We compare the predictions of the dynamic structure factor (DSF) of ambient polycrystalline aluminium from time-dependent density functional theory (TDDFT) in the pair continuum re…
Strong geometry dependence of the X-ray Thomson Scattering Spectrum in single crystal silicon
Thomas Gawne, Zhandos A. Moldabekov, Oliver S. Humphries +17
We report on results from an experiment at the European XFEL where we measured the x-ray Thomson scattering (XRTS) spectrum of single crystal silicon with ultrahigh resolution. Com…
Nonlocal vs Local Pseudopotentials Affect Kinetic Energy Kernels in Orbital-Free DFT
Zhandos A. Moldabekov, Xuecheng Shao, Michele Pavanello +2
The kinetic energy (KE) kernel, which is defined as the second order functional derivative of the KE functional with respect to density, is the key ingredient to the construction o…
Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory
Lenz Fiedler, Zhandos A. Moldabekov, Xuecheng Shao +4
We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulatio…
First-principles modeling of plasmons in aluminum under ambient and extreme conditions
Kushal Ramakrishna, Attila Cangi, Tobias Dornheim +2
The theoretical understanding of plasmon behavior is crucial for an accurate interpretation of inelastic scattering diagnostics in many experiments. We highlight the utility of lin…
Influence of finite temperature Exchange-Correlation effects in Hydrogen
Kushal Ramakrishna, Tobias Dornheim, Jan Vorberger
We use density functional molecular dynamics (DFT-MD) to study the effect of finite temperature exchange-correlation (xc) in Hydrogen. Using the Kohn-Sham approach, the xc energy o…
How to reveal metastable skyrmionic spin structures by spin-polarized scanning tunneling microscopy
Bertrand Dupé, Christian N. Kruse, Tobias Dornheim +1
We predict the occurrence of metastable skyrmionic spin structures such as antiskyrmions and higher-order skyrmions in ultra-thin transition-metal films at surfaces using Monte Car…