A5036412384- Advanced Chemical Physics Studies
- Graphene research and applications
- Spectroscopy and Quantum Chemical Studies
- Quantum, superfluid, helium dynamics
- Geochemistry and Geologic Mapping
- Magnetic properties of thin films
- Soil Geostatistics and Mapping
- Machine Learning in Materials Science
- Nanopore and Nanochannel Transport Studies
- Molecular Junctions and Nanostructures
- Silicon Nanostructures and Photoluminescence
- Magneto-Optical Properties and Applications
- Soil and Unsaturated Flow
- Phase-change materials and chalcogenides
- Physics of Superconductivity and Magnetism
- nanoparticles nucleation surface interactions
- Tensor decomposition and applications
- Force Microscopy Techniques and Applications
- Catalytic Processes in Materials Science
- Laser Material Processing Techniques
- Theoretical and Computational Physics
- Boron and Carbon Nanomaterials Research
- Carbon Nanotubes in Composites
- Mineral Processing and Grinding
- ZnO doping and properties
Interbalkan Medical Center
2023
Aristotle University of Thessaloniki
2023
Fritz Haber Institute of the Max Planck Society
2021
Max Planck Institute for Solid State Research
2016-2019
TU Wien
2018-2019
Max Planck Institute for Intelligent Systems
2016-2017
National Technical University of Athens
2013
Wet carbon interfaces are ubiquitous in the natural world and exhibit anomalous properties, which could be exploited by emerging technologies. However, progress is limited lack of understanding at molecular level. Remarkably, even for most fundamental system (a single water molecule interacting with graphene), there no consensus on nature interaction. We tackle this performing an extensive set complementary state-of-the-art computer simulations some world's largest supercomputers. From...
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science solid-state physics. In order to allow for direct comparison with experiment, such ab initio predictions have be made the thermodynamic limit, substantially increasing computational cost many-electron wave-function theories. Here, we present method that achieves limit results solids surfaces using "gold standard" coupled cluster ansatz quantum chemistry unprecedented efficiency. We study...
We study a tensor hypercontraction decomposition of the Coulomb integrals periodic systems where are factorized into contraction six matrices which only two distinct. find that can be well approximated in this form already with small compared to number real space grid points. The cost computing scales as O(N4) using regularized alternating least squares algorithm. studied factorization exploited reduce scaling computational expensive contractions appearing amplitude equations coupled cluster...
We present a simple, robust, and black-box approach to the implementation use of local, periodic, atom-centered Gaussian basis functions within plane wave code, in computationally efficient manner. The procedure outlined is based on representation Gaussians finite bandwidth by their underlying coefficients. core region handled projected augment framework, pseudizing cutoff radius around each nucleus, smoothing so that they are faithfully represented with only moderate kinetic energy cutoff....
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry nature. As a complement experiments, accurate energies can be obtained using sophisticated electronic structure methods now applied periodic systems. The energy of water boron nitride substrates, going from zero 2-dimensional periodicity, is particularly interesting as it calls for treatment polarizable electrostatics dispersion...
We present a comprehensive benchmark study of the adsorption energy single water molecule on (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theories. compare different implementations chemical wave function based theories in order to verify reliability predicted energies employed approximations. Furthermore we those obtained employing widely used van der Waals density-functionals. Our findings show that approaches are becoming robust reliable tool for condensed...
Germanane (GeH) and silicane (SiH) are the fully hydrogenated forms of germanene silicene, Ge- Si-analogues graphene. Here we use density-functional theory calculations to probe properties GeH SiH sheets their dependence on applied uni-axial compression. We find that polymorphs with distinct hydrogen arrangements have markedly different energy band gaps. also show that, when compressed, superstructures parts in low- wide-gap geometries, enabling creation alternating polymorph nano-ribbons....
We report on a many-electron wavefunction theory study for the reaction energetics of hydrogen dissociation Si(100) surface. demonstrate that quantum chemical based methods using periodic boundary conditions can predict chemically accurate results activation barrier and chemisorption energy in agreement with experimental findings. These highly enable deeper understanding underlying physical mechanism make it possible to benchmark widely used density functional methods.
During ultrafast demagnetization after the excitation of ferromagnetic films with femtosecond laser pulses, angular momentum electronic system is transferred to lattice via electron-phonon scatterings. The actual amount transfer calculated for Ni and Fe by considering spin-phonon eigenmodes, which have a sharp momentum. Because considered Hamiltonian not isotropic, total conserved.
Second-order Møller-Plesset perturbation theory (MP2) constitutes the simplest form of many-body wavefunction and often provides a good compromise between efficiency accuracy. There are, however, well-known limitations to this approach. In particular, MP2 is known fail or diverge for some prototypical condensed matter systems like homogeneous electron gas (HEG) overestimate dispersion-driven interactions in strongly polarizable systems. paper, we explore how issues metallic, polarizable,...
Soil spectroscopy has been widely used for soil characterization, due to its high potential assessing different properties. Although machine learning models have applied with great success, little is known about model performance when on databases. This study investigates the prediction of key properties such as organic carbon, clay, sand, silt, and pH in H <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</inf> O. Machine are trained using...
This study explores the predictive capabilities of machine learning models for soil properties using hyperspectral data sourced from LUCAS 2009 spectral library and resampled to match characteristics DESIS Sentinel-2A Multispectral Instrument (Sentinel-2) sensors. Leveraging its versions, we examine model performance more concretely assess organic carbon content, clay fraction, pH, different models. Models trained on exhibit similar with laboratory spectra within same range. However, full...
While many-body wavefunction theory has long been established as a powerful framework for highly accurate molecular quantum chemistry, these methods have only fairly recently applied to extended systems in significant scale. This is due the high computational cost of such calculations, requiring efficient implementations and ample computing resources. To further aggravate this, second-order Møller-Plesset perturbation (MP2) (the most effective wavefuntion method) known diverge or fail some...