Publications (59)
A two-dimensional hexagonal sheet of TiO$_2$
Hossein Asnaashari Eivari, S. Alireza Ghasemi, Hossein Tahmasbi +5
Efficient and accurate three dimensional Poisson solver for surface problems
Luigi Genovese, Thierry Deutsch, Stefan Goedecker
Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network
S. Alireza Ghasemi, Albert Hofstetter, Santanu Saha +1
Emergence of hidden phases of methylammonium lead-iodide (CH$_3$NH$_3$PbI$_3$) upon compression
José A. Flores-Livas, Daniele Tomerini, Maximilian Amsler +3
Low-Energy Polymeric Phases of Alanates
Tran Doan Huan, Maximilian Amsler, Miguel A. L. Marques +3
Structural Metastability of Endohedral Silicon Fullerenes
Alex Willand, Matthias Gramzow, S. Alireza Ghasemi +4
Improved tensor-product expansions for the two-particle density matrix
Gábor Csányi, Stefan Goedecker, T. A. Arias
Glassy clusters: Relations between their dynamics and characteristic features of their energy landscape
Sandip De, Bastian Schaefer, Ali Sadeghi +3
Structural fuzziness of large gold clusters
Kuo Bao, Stefan Goedecker, Kenji Koga +2
Structural stability of the $B_{80}$ fullerene against defect formation
Kuo Bao, Stefan Goedecker, Luigi Genovese +3
The energy landscape of fullerene materials: a comparison between boron, boron-nitride and carbon
Sandip De, Alexander Willand, Maximilian Amsler +3
Efficient solution of Poisson's equation with free boundary conditions
Luigi Genovese, Thierry Deutsch, Alexey Neelov +2
Density Functional Theory calculation on many-cores hybrid CPU-GPU architectures
Luigi Genovese, Matthieu Ospici, Thierry Deutsch +3
Solvent-aware Interfaces in Continuum Solvation
Oliviero Andreussi, Nicolas Georg Hörmann, Francesco Nattino +3
Comment on the stability of decorated C 48 B 12 heterofullerene
Deb Sankar De, Santanu Saha, Luigi Genovese +1
The crystal structure of cold compressed graphite
Maximilian Amsler, José A. Flores-Livas, Lauri Lehtovaara +10
Emergence of superconductivity in doped H$_2$O ice at high pressure
José A. Flores-Livas, Antonio Sanna, Arkadiy Davydov +2
Accurate and efficient linear scaling DFT calculations with universal applicability
Stephan Mohr, Laura E. Ratcliff, Luigi Genovese +4
A Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization
Shantanu Roy, Waldemar Hellmann, Stefan Goedecker
First-principles predicted low-energy structures of NaSc(BH4)4
Tran Doan Huan, Maximilian Amsler, Silvana Botti +2
Ultralow Thermal Conductivity in Full-Heusler Semiconductors
Jiangang He, Maximilian Amsler, Yi Xia +6
Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications
Silvana Botti, José A. Flores-Livas, Maximilian Amsler +2
Prediction of a novel monoclinic carbon allotrope
Maximilian Amsler, José A. Flores-Livas, Silvana Botti +2
The performance of Minima Hopping and Evolutionary Algorithms for cluster structure prediction
Sandro E. Schoenborn, Stefan Goedecker, Shantanu Roy +1
Electronic Structure Methods Exhibiting Linear Scaling of the Computational Effort with Respect to the Size of the System
Stefan Goedecker
Minima hopping: Searching for the global minimum of the potential energy surface of complex molecular systems without invoking thermodynamics
Stefan Goedecker
Thermodynamic stability of alkali metal/zinc double-cation borohydrides at low temperatures
Tran Doan Huan, Maximilian Amsler, Riccardo Sabatini +5
Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure
José A. Flores-Livas, Maximilian Amsler, Christoph Heil +6
Daubechies wavelets as a basis set for density functional pseudopotential calculations
Luigi Genovese, Alexey Neelov, Stefan Goedecker +8
Minima Hopping Guided Path Search: An Efficient Method for Finding Complex Chemical Reaction Pathways
Bastian Schaefer, Stephan Mohr, Maximilian Amsler +1
A fourfold coordinated point defect in silicon
Stefan Goedecker, Luc Billard, Thierry Deutsch
Identification of novel Cu, Ag, and Au ternary oxides from global structural prediction
Tiago F. T. Cerqueira, Sun Lin, Maximilian Amsler +3
Global minimum determination of the Born-Oppenheimer surface within density functional theory
Stefan Goedecker, Waldemar Hellmann, Thomas Lenosky
A Particle-Particle, Particle-Density (P3D) algorithm for the calculation of electrostatic interactions of particles with slab-like geometry
S. Alireza Ghasemi, Alexey Neelov, Stefan Goedecker
Particle-Particle, Particle-Scaling function (P3S) algorithm for electrostatic problems in free boundary conditions
Alexey Neelov, S. Alireza Ghasemi, Stefan Goedecker
Computationally Efficient Characterization of Potential Energy Surfaces Based on Fingerprint Distances
Bastian Schaefer, Stefan Goedecker
A Multi-scale Approach for Simulations of Kelvin Probe Force Microscopy with Atomic Resolution
Ali Sadeghi, Alexis Baratoff, S. Alireza Ghasemi +4
Efficient moves for global geometry optimization methods and their application to binary systems
Michael Sicher, Stephan Mohr, Stefan Goedecker
Conducting boron sheets formed by the reconstruction of the α-boron (111) surface
Maximilian Amsler, Silvana Botti, Miguel A. L. Marques +1
The energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods and Quantum Monte Carlo methods
S. Alireza Ghasemi, Maximilian Amsler, Richard G. Hennig +7
Crystal structure prediction using the Minima Hopping method
Maximilian Amsler, Stefan Goedecker
Linear scaling relaxation of the atomic positions in nano structures
Stefan Goedecker, Frederic Lancon, Thierry Deutsch
Daubechies Wavelets for Linear Scaling Density Functional Theory
Stephan Mohr, Laura E. Ratcliff, Paul Boulanger +4
Locality properties and Wannier functions for interacting systems
Erik Koch, Stefan Goedecker
Optimization and Parallelization of a force field for silicon using OpenMP
Stefan Goedecker
The Elephant in the Room of Density Functional Theory Calculations
Stig Rune Jensen, Santanu Saha, José A. Flores-Livas +4
Stabilized Quasi-Newton Optimization of Noisy Potential Energy Surfaces
Bastian Schaefer, S. Alireza Ghasemi, Shantanu Roy +1
Accurate, Large-Scale and Affordable Hybrid-PBE0 Calculations with GPU-Accelerated Supercomputers
Laura E. Ratcliff, A. Degomme, José A. Flores-Livas +2
A Customized 3D GPU Poisson Solver for Free Boundary Conditions
Nazim Dugan, Luigi Genovese, Stefan Goedecker
Low-energy structures of zinc borohydride Zn(BH$_4$)$_2$
Tran Doan Huan, Maximilian Amsler, Vu Ngoc Tuoc +2
A fingerprint based metric for measuring similarities of crystalline structures
Li Zhu, Maximilian Amsler, Tobias Fuhrer +8
Metrics for measuring distances in configuration spaces
Ali Sadeghi, S. Alireza Ghasemi, Bastian Schaefer +3
High pressure structures of disilane and their superconducting properties
Maximilian Amsler, José A. Flores-Livas, Thomas J. Lenosky +4
Elemental Phosphorus: structural and superconducting phase diagram under pressure
José A. Flores-Livas, Antonio Sanna, Alexander P. Drozdov +4
Low-density silicon allotropes for photovoltaic applications
Maximilian Amsler, Silvana Botti, Miguel A. L. Marques +2
The solution of multi-scale partial differential equations using wavelets
Stefan Goedecker, Oleg Ivanov
Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations
Alexander Willand, Yaroslav O. Kvashnin, Luigi Genovese +5
Boron aggregation in the ground states of boron-carbon fullerenes
Stephan Mohr, Pascal Pochet, Maximilian Amsler +4
The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters
Sandip De, S. Alireza Ghasemi, Alexander Willand +3