100 citations · 525 across the 23 of their papers we have counts for
23 papers
Graph Atomic Cluster Expansion for semilocal interactions beyond equivariant message passing
Anton Bochkarev, Yury Lysogorskiy, Ralf Drautz
The Atomic Cluster Expansion provides local, complete basis functions that enable efficient parametrization of many-atom interactions. We extend the Atomic Cluster Expansion to inc…
Non-collinear Magnetic Atomic Cluster Expansion for Iron
Matteo Rinaldi, Matous Mrovec, Anton Bochkarev +2
The Atomic Cluster Expansion (ACE) provides a formally complete basis for the local atomic environment. ACE is not limited to representing energies as a function of atomic position…
Atomic Cluster Expansion for a General-Purpose Interatomic Potential of Magnesium
Eslam Ibrahim, Yury Lysogorskiy, Matous Mrovec +1
We present a general-purpose parameterization of the atomic cluster expansion (ACE) for magnesium. The ACE shows outstanding transferability over a broad range of atomic environmen…
Atomic cluster expansion for Pt-Rh catalysts: From ab initio to the simulation of nanoclusters in few steps
Yanyan Liang, Matous Mrovec, Yury Lysogorskiy +3
Insight into structural and thermodynamic properties of nanoparticles is crucial for designing optimal catalysts with enhanced activity and stability. We present a semi-automated w…
Active learning strategies for atomic cluster expansion models
Yury Lysogorskiy, Anton Bochkarev, Matous Mrovec +1
The atomic cluster expansion (ACE) was proposed recently as a new class of data-driven interatomic potentials with a formally complete basis set. Since the development of any inter…
Atomic cluster expansion for quantum-accurate large-scale simulations of carbon
Minaam Qamar, Matous Mrovec, Yury Lysogorskiy +2
We present an atomic cluster expansion (ACE) for carbon that improves over available classical and machine learning potentials. The ACE is parameterized from an exhaustive set of i…
Multilayer atomic cluster expansion for semi-local interactions
Anton Bochkarev, Yury Lysogorskiy, Christoph Ortner +2
Traditionally, interatomic potentials assume local bond formation supplemented by long-range electrostatic interactions when necessary. This ignores intermediate range multi-atom i…
Automated free energy calculation from atomistic simulations
Sarath Menon, Yury Lysogorskiy, Jutta Rogal +1
We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational too…
Performant implementation of the atomic cluster expansion (PACE): Application to copper and silicon
Yury Lysogorskiy, Cas van der Oord, Anton Bochkarev +8
The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant…
Crystallography companion agent for high-throughput materials discovery
Phillip M. Maffettone, Lars Banko, Peng Cui +5
The discovery of new structural and functional materials is driven by phase identification, often using X-ray diffraction (XRD). Automation has accelerated the rate of XRD measurem…
Mastering processing-microstructure complexity through the prediction of thin film structure zone diagrams by generative machine learning models
Lars Banko, Yury Lysogorskiy, Dario Grochla +3
Thin films are ubiquitous in modern technology and highly useful in materials discovery and design. For achieving optimal extrinsic properties their microstructure needs to be cont…
NOMAD 2018 Kaggle Competition: Solving Materials Science Challenges Through Crowd Sourcing
Christopher Sutton, Luca M. Ghiringhelli, Takenori Yamamoto +7
Machine learning (ML) is increasingly used in the field of materials science, where statistical estimates of computed properties are employed to rapidly examine the chemical space…
BOPfox program for tight-binding and analytic bond-order potential calculations
T. Hammerschmidt, B. Seiser, M. E. Ford +11
Bond-order potentials (BOPs) provide a local and physically transparent description of the interatomic interaction. Here we describe the efficient implementation of analytic BOPs i…
Oxygen vacancies and hydrogen doping in LaAlO3/SrTiO3 heterostructures: electronic properties and impact on surface and interface reconstruction
I. I. Piyanzina, V. Eyert, Yu. V. Lysogorskiy +2
We investigate the effect of oxygen vacancies and hydrogen dopants at the surface and inside slabs of LaAlO3, SrTiO3, and LaAlO3/SrTiO3 heterostructures on the electronic propertie…
Aftershocks following crash of currency exchange rate: The case of RUB/USD in 2014
Vasilya Usmanova, Yury V. Lysogorskiy, Sumiyoshi Abe
The dynamical behavior of the currency exchange rate after its large-scale catastrophe is discussed through a case study of the rate of Russian rubles to US dollars after its crash…
Origin of the electron disproportionation in the metallic sodium cobaltates
Y. V. Lysogorskiy, S. A. Krivenko, I. R. Mukhamedshin +3
Recently the unusual metallic state with a substantially non-uniform distribution of a charge and mag\-ne\-tic density in CoO planes was found experimentally in the NaCoO$_…
Electronic properties of LaAlO3/SrTiO3 n-type interfaces: A GGA+U study
I. I. Piyanzina, T. Kopp, Yu. V. Lysogorskiy +2
The role of electronic correlation effects for a realistic description of the electronic properties of LaAlO3/SrTiO3 heterostructures as covered by the on-site Coulomb repulsion wi…
Analysis of electronic and structural properties of surfaces and interfaces based on LaAlO3 and SrTiO3
I. I. Piyanzina, Yu. V. Lysogorskiy, I. I. Varlamova +5
Recently, it was established that a two-dimensional electron system can arise at the interface between two oxide insulators LaAlO3 and SrTiO3. This paradigmatic example exhibits me…
Adsorption of Helium atoms on two-dimensional substrates
R. Burganova, Y. Lysogorskiy, O. Nedopekin +1
The study of the adsorption phenomenon of helium began many decades ago with the discovery of graphite as a homogeneous substrate for investigation of physically adsorbed monolayer…
Vibrational and magnetic properties of crystalline CuTe2O5
Y. V. Lysogorskiy, R. M. Eremina, T. P. Gavrilova +2
In the present work we have performed an ab initio calculation of vibrational properties of CuTe2O5 by means of density functional theory method. One has compared calculated values…
On the superconductivity of graphite interfaces
Pablo Esquinazi, Tero T. Heikkilä, Yury V. Lysogorskiy +2
We propose an explanation for the appearance of superconductivity at the interfaces of graphite with Bernal stacking order. A network of line defects with flat bands appears at the…
Superfluid hydrodynamics in fractal dimension space
D. A. Tayurskii, Yu. V. Lysogorskiy
The complex behavior of liquid He and liquid He in nanoporous media is determined by influence of randomly distributed geometrical confinement as well as by significant…
Quantum fluids in nanoporous media - effects of the confinement and fractal geometry
D. A. Tayurskii, Yu. V. Lysogorskii
In recent years the problem of correct description of quantum fluids in the confined geometry at nanoscale length has emerged. It has been recognized that the quantum fluids at the…