- Empowering Neural Network-based Quantum Monte Carlo with Local Pseudopotentials
2025/05/26 by Weizhong Fu, Fu, Weizhong, Ryunosuke Fujimaru +21 · 4 citations
Computer Science · Physics and Astronomy · #Ab initio #Advanced Thermodynamics and Statistical Mechanics #Artificial neural network #Counterintuitive #Monte Carlo method #Pseudopotential #Quantum #Quantum Computing Algorithms and Architecture #Quantum Monte Carlo #Scalability #Statistical Mechanics and Entropy
- Machine learning of superconducting critical temperature from Eliashberg theory
2021/06/09 by S. R. Xie, Yiming Quan, Y. Quan +29 · 11 citations
Chemistry · Materials Science · Physics and Astronomy · #Chemistry #Condensed matter physics #Coulomb #Electron #Function (biology) #Inorganic Fluorides and Related Compounds #Lambda #Machine Learning in Materials Science #Mathematical physics #Operator (biology) #Phonon #Physics #Physics of Superconductivity and Magnetism #Pseudopotential #Quantum mechanics #Superconductivity #cond-mat.mtrl-sci #cond-mat.supr-con
- Force approach for the pseudopotential lattice Boltzmann method
2020/03/17 by Luiz Eduardo Czelusniak, L. E. Czelusniak, V. P. Mapelli +6 · 1 citation
Engineering · Mathematics · Physics and Astronomy · #Aerosol Filtration and Electrostatic Precipitation #Classical mechanics #Condensed matter physics #Flow (mathematics) #Fluid Dynamics and Vibration Analysis #Forcing (mathematics) #Lattice (music) #Lattice Boltzmann Simulation Studies #Lattice Boltzmann methods #Mathematical analysis #Mathematics #Mechanics #Physics #Pseudopotential #Statistical physics #Surface tension #Thermodynamics #Work (physics) #physics.comp-ph
- The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
2017/10/30 by M.J. van Setten, M. J. van Setten, Michiel J. van Setten +14 · 208 citations
Engineering · Materials Science · Mathematics · Physics and Astronomy · #Applied mathematics #Computer science #Cutoff #Geometry #Mathematics #Norm (philosophy) #Nuclear Materials and Properties #Nuclear Physics and Applications #Physics #Pseudopotential #Quantum mechanics #Rotation formalisms in three dimensions #Statistical physics #Thermodynamic and Structural Properties of Metals and Alloys #cond-mat.mtrl-sci
- First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach
2017/07/31 by Søren Smidstrup, Daniele Stradi, Jess Wellendorff +10 · 2 citations
Materials Science · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Basis (linear algebra) #Basis function #Basis set #Computational physics #Computer science #Condensed matter physics #Density functional theory #Electronic and Structural Properties of Oxides #Function (biology) #Geometry #Heterojunction #Layer (electronics) #Materials science #Mathematics #Nanotechnology #Physics #Pseudopotential #Quantum mechanics #Semiconductor #Set (abstract data type) #Slab #Surface (topology) #Surface and Thin Film Phenomena #Topological insulator #Work function #cond-mat.mtrl-sci
- Study of the first-principles correlation functional in the calculation of silicon phonon dispersion curves
2017/06/19 by Ukrit Jitropas, Chung-Hao Hsu · 1 citation
Materials Science · Engineering · Mathematics · #Thermal properties of materials #Thermal Expansion and Ionic Conductivity #Thermal Radiation and Cooling Technologies #Pseudopotential #Phonon #Dispersion (optics) #Dispersion relation #Statistical physics #Density functional theory #Silicon #Condensed matter physics #Physics #Correlation #Mathematics #Quantum mechanics #Geometry
- Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo
2016/02/17 by Claudia Filippi, Roland Assaraf, Saverio Moroni · 2 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Computation #Formalism (music) #Monte Carlo method #Pseudopotential #Quantum #Quantum Monte Carlo #Quantum, superfluid, helium dynamics #Simple (philosophy) #cond-mat.mtrl-sci
- Automated generation of highly accurate, efficient and transferable pseudopotentials
2015/06/27 by R.A. Hansel, Rachael Hansel, Casey N. Brock +7 · 2 citations
Chemistry · Engineering · Materials Science · Mathematics · #Ab initio #Algorithm #Atomic orbital #Atomic physics #Chemistry #Computational chemistry #Computational physics #Computer science #Density functional theory #Electron #Machine Learning in Materials Science #Mathematics #Physics #Pseudopotential #Quantum mechanics #Thermal Expansion and Ionic Conductivity #Thermodynamic and Structural Properties of Metals and Alloys
- Low-energy resonances and bound states of aligned bosonic and fermionic dipoles
2008/06/24 by Krittika Kanjilal, K. Kanjilal, D. Blume · 2 citations
Physics and Astronomy · #Atomic and Subatomic Physics Research #Atomic physics #Boson #Bound state #Cold Atom Physics and Bose-Einstein Condensates #Dipole #Eigenfunction #Eigenvalues and eigenvectors #Energy (signal processing) #Fermion #Moment (physics) #Physics #Pseudopotential #Quantum electrodynamics #Quantum mechanics #Quantum, superfluid, helium dynamics #Resonance (particle physics) #Scattering #Scattering length #Scattering theory #cond-mat.other
- A family of (2+1)-dimensional hydrodynamic type systems possessing pseudopotential
2007/04/26 by Alexander Odesskii, Odesskii, Alexander · 3 citations
Mathematics · Physics and Astronomy · #Advanced Differential Equations and Dynamical Systems #Advanced Mathematical Physics Problems #Computer science #Construct (python library) #Integrable system #Mathematics #Nonlinear Waves and Solitons #Physics #Pseudopotential #Pure mathematics #Quantum mechanics #Type (biology) #hep-th #math-ph #math.AP #math.MP #msc:14H70 #msc:17B63 #msc:17B80 #msc:32L81 #nlin.SI
- Heteronuclear molecules in an optical lattice: Theory and experiment
2007/03/31 by F. Deuretzbacher, Frank Deuretzbacher, K. Plassmeier +9 · 3 citations
Chemistry · Physics and Astronomy · #Anharmonicity #Atomic physics #Cold Atom Physics and Bose-Einstein Condensates #Feshbach resonance #Heteronuclear molecule #Lattice (music) #Molecule #Optical lattice #Physics #Pseudopotential #Quantum mechanics #Quantum, superfluid, helium dynamics #Spectroscopy and Laser Applications #Superfluidity #cond-mat.other #physics.atom-ph
- Pseudopotential treatment of two aligned dipoles under external harmonic confinement
2007/01/18 by K. Kanjilal, Krittika Kanjilal, J. L. Bohn +2 · 1 citation
Physics and Astronomy · #Advanced Frequency and Time Standards #Angular momentum #Anisotropy #Cold Atom Physics and Bose-Einstein Condensates #Condensed matter physics #Dipole #Fermi Gamma-ray Space Telescope #Harmonic #Harmonic potential #Materials science #Momentum (technical analysis) #Physics #Pseudopotential #Quantum electrodynamics #Quantum mechanics #Quantum, superfluid, helium dynamics #Range (aeronautics) #Zero-point energy #physics.atom-ph
- Anisotropic pseudopotential for polarized dilute quantum gases
2002/12/26 by Andrei Derevianko · 4 citations
Physics and Astronomy · #Anisotropy #Atomic and Subatomic Physics Research #Cold Atom Physics and Bose-Einstein Condensates #Condensed matter physics #Materials science #Physics #Pseudopotential #Quantum #Quantum mechanics #Quantum, superfluid, helium dynamics #cond-mat.soft #physics.atom-ph
- Electronic damping of molecular motion at metal surfaces
2001/06/01 by J. R. Trail, Margaret C. Graham, M. C. Graham +2 · 1 citation
Engineering · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Atom (system on chip) #Atomic physics #CASTEP #Classical mechanics #Density functional theory #Excitation #Geometry #Mathematics #Molecular Junctions and Nanostructures #Molecular physics #Motion (physics) #Physics #Plane (geometry) #Plane wave #Pseudopotential #Quantum mechanics #Spectroscopy and Quantum Chemical Studies #Surface (topology) #Time-dependent density functional theory #Wave function #cond-mat.mtrl-sci #physics.comp-ph
- Correlation consistent valence basis sets for use with the Stuttgart–Dresden–Bonn relativistic effective core potentials: The atoms Ga–Kr and In–Xe
2000/11/15 by Jan M. L. Martin, Andreas Sundermann · 1 citation
Physics and Astronomy · #Advanced Chemical Physics Studies #Basis (linear algebra) #Basis function #Basis set #Core electron #Diatomic molecule #Nuclear physics research studies #Polarization (electrochemistry) #Pseudopotential #Rare-earth and actinide compounds #Valence (chemistry) #physics.chem-ph #physics.comp-ph
- Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study
2000/01/01 by V. Milman, Victor Milman, B. Winkler +8 · 34 citations
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemistry #Computational chemistry #Computational science #Computer science #Density functional theory #Electronic structure #High-pressure geophysics and materials #Inorganic Fluorides and Related Compounds #Physics #Plane wave #Pseudopotential #Quantum mechanics #Stability (learning theory) #Statistical physics
- Improving the efficiency of FP-LAPW calculations
1999/02/19 by Max Petersen, Frank R. Wagner, Frank Wagner +4 · 10 citations
Engineering · Materials Science · Mathematics · Physics and Astronomy · #Algorithm #Code (set theory) #Computation #Computational science #Computer science #Context (archaeology) #Electromagnetic Simulation and Numerical Methods #Hamiltonian (control theory) #Magnetic Properties and Applications #Magnetic properties of thin films #Mathematical optimization #Mathematics #Physics #Plane wave #Pseudopotential #Quantum mechanics #cond-mat
- Chemical hardness, linear response, and pseudopotential transferability
1995/05/05 by Alessio Filippetti, A. Filippetti, David Vanderbilt +6 · 1 citation
Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Atom (system on chip) #Chemistry #Computer science #Condensed matter physics #Machine Learning in Materials Science #Materials science #Mathematics #Molecule #Periodic table #Physics #Polarizability #Pseudopotential #Quantum mechanics #Statistics #Transferability #X-ray Diffraction in Crystallography #cond-mat.mtrl-sci #mtrl-th
- Ab initio energy-adjusted pseudopotentials for elements of groups 13–17
1993/12/20 by Andreas Bergner, Michael Dolg, W. Küchle +3 · 48 citations
Chemistry · Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Advanced Chemical Physics Studies #Atomic and Molecular Physics #Atomic physics #Chemistry #Electron and X-Ray Spectroscopy Techniques #Excitation #Ion #Ionization #Ionization energy #Molecule #Physics #Pseudopotential #Quantum mechanics #Valence (chemistry)
- Ab initiopseudopotentials for Hg to Rn
1991/12/20 by Michael Dolg, W. Küchle, Hermann Stoll +2 · 7 citations
Chemistry · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Advanced Chemical Physics Studies #Atomic and Molecular Physics #Atomic physics #Bond length #Bond-dissociation energy #Chemistry #Configuration interaction #Dissociation (chemistry) #Inorganic Fluorides and Related Compounds #Molecule #Physical chemistry #Physics #Pseudopotential #Relativistic quantum chemistry #Valence (chemistry)
- Electron-Phonon Interaction and Anisotropic Mobility in Black Phosphorus
1989/05/15 by Akira Morita, Taizô Sasaki, Taizo Sasaki · 1 citation
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Anisotropy #Boltzmann equation #Condensed matter physics #Effective mass (spring–mass system) #Electron #Electron mobility #High-pressure geophysics and materials #Mechanical and Optical Resonators #Organic and Molecular Conductors Research #Phonon #Physics #Pseudopotential #Quantum mechanics #Thermodynamics
- Chemically Motivated Pseudopotential for Sodium
1973/02/15 by William C. Topp, J. J. Hopfield · 2 citations
Physics and Astronomy · Engineering · Earth and Planetary Sciences · #Advanced Chemical Physics Studies #Thermodynamic and Structural Properties of Metals and Alloys #High-pressure geophysics and materials #Pseudopotential #Virial theorem #Valence (chemistry) #Valence electron #Phonon #Atomic physics #Ground state #Physics #Materials science #Condensed matter physics #Electron #Quantum mechanics
- Recent Advances in Field Electron Microscopy of Metals
1973/01/01 by L.W. Swanson, L. W. Swanson, A.E. Bell +1 · 1 citation
Engineering · Physics and Astronomy · #Advanced Materials Characterization Techniques #Atomic physics #Condensed matter physics #Degenerate energy levels #Electron #Materials science #Molecular physics #Physics #Pseudopotential #Quantum mechanics #Quantum tunnelling #Rectangular potential barrier #Scanning tunneling microscope #Semiconductor materials and devices #Surface and Thin Film Phenomena #Wave function