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Category:All HeadlinesWorld & GeopoliticsMarkets & EconomyTech & AIPoliticsSearch results for: "An ab initio electronic t" (30 stories)

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An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking
Lead StoryNatureworld
Aug 21

An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE4tOHppWUVydUd0WjZ2clE1UWR3aER0R2tucXBWYVhELUFXdUlib3ZBT252TnowYy1OLUJnVUdjeENwbk0tVVdrSmQ2SHNyU0xLdHYyS3pweXJpT1UzYUc0?oc=5" target="_blank">An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking</a>  <font color="#6f6f6f">Nature</font>

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Search Results for "An ab initio electronic t"

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29 stories displayed
Dissipative ground state preparation in ab initio electronic structure theory | npj Quantum Information
Natureworld

Dissipative ground state preparation in ab initio electronic structure theory | npj Quantum Information

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE9vbTFyLU9ZTGdrcWNLb3NhSWk1RnhlSlNHYzFZcEFSQWgxcWtLVjFPbU15RlZXWGF0U1JEQ1M0YVlSYU40TmprRFNRNnVZcHhtbGlnSnl4UU9HR0dCdVlz?oc=5" target="_blank">Dissipative ground state preparation in ab initio electronic structure theory | npj Quantum Information</a>  <font color="#6f6f6f">Nature</font>

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An ab initio electronic transport database for inorganic materials
Naturegeneral

An ab initio electronic transport database for inorganic materials

<a href="https://news.google.com/rss/articles/CBMiVkFVX3lxTE5mejlyRXBPSHpIZ09iTE9pUGlLbGV4ZzZ6QjdQRTJVcE9tdVc5QmR6SzRGY25jUTluQzZUakxXR3F1V2VFTFRLUnFuZHR4TGEtbDB5UGpB?oc=5" target="_blank">An ab initio electronic transport database for inorganic materials</a>  <font color="#6f6f6f">Nature</font>

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Fermionic neural-network states for ab-initio electronic structure
Naturegeneral

Fermionic neural-network states for ab-initio electronic structure

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE84WmFoRm5HMG80LUZOMzZmTFIxN0licXhTZFVsaXpXU09MX2NSa2Zpc0dveWFKWnZBRTkzMFdUekxYNC13VE02ZERMU1FmNVBLNUlpbm9JRVY3U2gwNGs4?oc=5" target="_blank">Fermionic neural-network states for ab-initio electronic structure</a>  <font color="#6f6f6f">Nature</font>

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Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation
Natureworld

Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE14aUlmSEh6QWZxN25DSVZXZVg5Z21OQlFKYUZEOE9IdVNZYUx1eEdSQWkzTXRrQUJHYlJqWklWaks2Y21hQjhPdUw2UV94OUQ1MXNLTHl5NmVsNlNGNDFR?oc=5" target="_blank">Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation</a>  <font color="#6f6f6f">Nature</font>

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Ab initio parametrization of a generalized Hubbard model in a molecule displaying chirality-induced spin selectivity
Naturegeneral

Ab initio parametrization of a generalized Hubbard model in a molecule displaying chirality-induced spin selectivity

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTFBwSmxxTDJjZjdJcGYzMlhiSEdIQmYzenFhNGVKNFZialNtWktVQy1mLWExa1UyT0FRTzhVSFFvclphSUprY0dyWGtQVVh2cjd3bk1TdUhrTWR4YmJ3cUdV?oc=5" target="_blank">Ab initio parametrization of a generalized Hubbard model in a molecule displaying chirality-induced spin selectivity</a>  <font color="#6f6f6f">Nature</font>

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Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with ab initio accuracy
Naturegeneral

Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with ab initio accuracy

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE1GVGhObjJiWHpqY240dXlSZDA2T0F0a1NpVVB6Mlc3dm5mQWxHS2JpWGJTMTJUdUhiVzlSRlNnWWEzU3JSdjBWa3RscHp5eTduOFNvSU1yXzZQT1FBQzA0?oc=5" target="_blank">Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with ab initio accuracy</a>  <font color="#6f6f6f">Nature</font>

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Ab-initio variational wave functions for the time-dependent many-electron Schrödinger equation
Natureworld

Ab-initio variational wave functions for the time-dependent many-electron Schrödinger equation

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE85NXZUVHBRc19Xd1ZockNrYTB3NmxkWEpNZGRVd1ZpdkROT21SeUtCejc2U1oza2c1XzlKZlBhbVdIeGhDRVpMUEdsWlhZUnZvY3l6VnBJeWNDMDUzWGpJ?oc=5" target="_blank">Ab-initio variational wave functions for the time-dependent many-electron Schrödinger equation</a>  <font color="#6f6f6f">Nature</font>

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Ab initio calculation for electronic structure and optical property of tungsten carbide in a TiCN-based cermet for solar thermal applications
Natureworld

Ab initio calculation for electronic structure and optical property of tungsten carbide in a TiCN-based cermet for solar thermal applications

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE9qN2xPODZ4UklTWUc2emdkci1ZZ280Zy1fa3pueUpwdEc5akc4WV9sTVIzTld3cTFWeFpWLVlXNEVEVjRvNXNNZXhySE4xcnZGdG50NzR6bDI5czMwRFJJ?oc=5" target="_blank">Ab initio calculation for electronic structure and optical property of tungsten carbide in a TiCN-based cermet for solar thermal applications</a>  <font color="#6f6f6f">Nature</font>

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Combinatorial ab initio calculations and core spectroscopy unravel the electronic structure of nickel cobalt manganese oxide
Natureworld

Combinatorial ab initio calculations and core spectroscopy unravel the electronic structure of nickel cobalt manganese oxide

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE91UDc4cUxGMmNMOGhVaUt4dFppTVN4SE51SzRfeTdERXFaRzJIWmR0S1ZWbkQyN0tJRXR6X1ZTTlZPSExTeUNBMkYwS284NjNjNVZxRmJHY0pwclljem0w?oc=5" target="_blank">Combinatorial ab initio calculations and core spectroscopy unravel the electronic structure of nickel cobalt manganese oxide</a>  <font color="#6f6f6f">Nature</font>

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Full-scale ab initio simulations of laser-driven atomistic dynamics
Naturegeneral

Full-scale ab initio simulations of laser-driven atomistic dynamics

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE1pdDJ0eFB3U3lYdksyVFpuOTc0NjZSb2VUVEFYam9hMk1IN2NMZUtDUW9NV21LcnctY0RNMmN1QjFLNkJ3T296Um9nQ3cwTXdnc2JPc2dzbnZpdUZKdWZ3?oc=5" target="_blank">Full-scale ab initio simulations of laser-driven atomistic dynamics</a>  <font color="#6f6f6f">Nature</font>

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Unconventional dual 1D–2D quantum spin liquid revealed by ab initio studies on organic solids family
Natureworld

Unconventional dual 1D–2D quantum spin liquid revealed by ab initio studies on organic solids family

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTFB0MTd5ZFUzaVNEbXdRQllPMEdlQmQzT3RJNy1wUkhndjk5RUdQdHNpY0IyVWJTaWIyMzVhc1RwSTJwQzBrWmt3TmNiQndiNFNtQnRsSUpIVFBlWno4Vjdz?oc=5" target="_blank">Unconventional dual 1D–2D quantum spin liquid revealed by ab initio studies on organic solids family</a>  <font color="#6f6f6f">Nature</font>

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An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As) | Scientific Reports
Naturegeneral

An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As) | Scientific Reports

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE5SSDFrd2VGTFlzd2pkUFBUMWZLZHJiSTdQa2NpeWlqa3RaRE1FaVN2OWtQWTZ2R0lVWDVnekpfNF9ueEw5TjFpalg4NGIwa0MzSk80VFFHb0NOaDRnSHpj?oc=5" target="_blank">An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As) | Scientific Reports</a>  <font color="#6f6f6f">Nature</font>

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Ab initio calculations on structure and stability of BN/CC isosterism in azulene
Naturegeneral

Ab initio calculations on structure and stability of BN/CC isosterism in azulene

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE0xUWo3SnZRSU1aLVFwRU9xbldSZTJTY0EwYnNjdXR0ZXVGR0VBMXFJU1B4VG0tLTBNWGxpY0FUMXc2OXR3OTZsUVI4Nl9JTGRZUmZUdHYzOWdaMkFhemNJ?oc=5" target="_blank">Ab initio calculations on structure and stability of BN/CC isosterism in azulene</a>  <font color="#6f6f6f">Nature</font>

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Ab initio analysis of the structural, hydrogen storage, mechanical, electronic, and optical characteristics of Cs
Naturegeneral

Ab initio analysis of the structural, hydrogen storage, mechanical, electronic, and optical characteristics of Cs

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE80ZXBrZUZvZzQwSFVjdGFMVElpWF90Yi1zbEVqb0MwLVlRQ0lKdUNBRDkwMzhER25MV3JpNngyTVkzbjdxRVBHNWZUWmhEUndhckpKTi1kWDdGaDFja3Fj?oc=5" target="_blank">Ab initio analysis of the structural, hydrogen storage, mechanical, electronic, and optical characteristics of Cs</a>  <font color="#6f6f6f">Nature</font>

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Ab initio quantum many-body description of superconducting trends in the cuprates
Naturegeneral

Ab initio quantum many-body description of superconducting trends in the cuprates

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE9OVHlUUzJfaWdkeV9rOEVFUVdkQ3huY2VxMU40UkVWTEVORXpLcjFoUTlKcWVweldxOUxtSGpUVWtaZzVfUVNIN3JkeGhBYm5MbTRRUmd3T2QyTzRlaVJr?oc=5" target="_blank">Ab initio quantum many-body description of superconducting trends in the cuprates</a>  <font color="#6f6f6f">Nature</font>

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Ab-initio Study of structural, elastic, electronic and optical properties of hexahalometallate single crystals K
Naturegeneral

Ab-initio Study of structural, elastic, electronic and optical properties of hexahalometallate single crystals K

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE1IN0ZtX1hiQlE2NWgxTDJmUXNqbmotVVgwX05JWnZ5ODczc3EwcUdhQWZRMHpsRUxidTZBamxxYWZ5U1Rhdzk4NEpONDd5UURGVzd2a2psdms3N19JS2kw?oc=5" target="_blank">Ab-initio Study of structural, elastic, electronic and optical properties of hexahalometallate single crystals K</a>  <font color="#6f6f6f">Nature</font>

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Ab initio description of highly correlated states in defects for realizing quantum bits
Naturegeneral

Ab initio description of highly correlated states in defects for realizing quantum bits

<a href="https://news.google.com/rss/articles/CBMiXkFVX3lxTE9oQzBhd3MzLWpGNXh2Zkl2anJzTkNidGJfVGUxZXlqalZfaC1kNmh2NW5RRVgwRUFwMnRGV3pSUTNtZ0RxMXM2a1Q3QUx4MXJDVEZ2VF9KYklxdGlXYnc?oc=5" target="_blank">Ab initio description of highly correlated states in defects for realizing quantum bits</a>  <font color="#6f6f6f">Nature</font>

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Electron correlation and relativistic effects in the excited states of radium monofluoride
Naturegeneral

Electron correlation and relativistic effects in the excited states of radium monofluoride

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE5jNlh1dDhKcFpiSnFyRmxpUnpMYmlKYi0tRDNZRmt3dzlBWDBTSHlteEItMlA5OVBRRUhpM1ppTC1mM0JqY2hsTXdvT2swU3ZkWkhZeGNlREZWbjNLUDlZ?oc=5" target="_blank">Electron correlation and relativistic effects in the excited states of radium monofluoride</a>  <font color="#6f6f6f">Nature</font>

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High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials
Naturetech

High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE9zM3pvNjdkamxHa2lpbHdzVk5HT0pHNUlPbGdhTUxuWDN4X3NIemNxZjVQUEZHekNwZHVIbm9oS0E0YXFDZklPNE41VUVMU21lMHBHSy1MMkNGQy1FZHpj?oc=5" target="_blank">High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials</a>  <font color="#6f6f6f">Nature</font>

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Superconductivity and its mechanism in an ab initio model for electron-doped LaFeAsO
Naturegeneral

Superconductivity and its mechanism in an ab initio model for electron-doped LaFeAsO

<a href="https://news.google.com/rss/articles/CBMiVEFVX3lxTE16WkRhM3pkMW9OQmJ1RUZOSDQtZ0NJdlpERFpabnJCOHpRSVEzTV8yZ3FQUjY3bWRhUldkTE03N24tVTF3WmtqVTh4LVFlQjJiTnBZVA?oc=5" target="_blank">Superconductivity and its mechanism in an ab initio model for electron-doped LaFeAsO</a>  <font color="#6f6f6f">Nature</font>

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Ab initio electron-two-phonon scattering in GaAs from next-to-leading order perturbation theory
Naturegeneral

Ab initio electron-two-phonon scattering in GaAs from next-to-leading order perturbation theory

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE55T2JhSGNHUERrQmdHaXpNZnViVEdXcURhOGZ1dHFrelp3MXNTU3pzaEc2cXN6ZlBEVDBLNjM4QWwzZnZKbDROS2tmcXdBMnlSQTdWekNwVmpqZXdpME5B?oc=5" target="_blank">Ab initio electron-two-phonon scattering in GaAs from next-to-leading order perturbation theory</a>  <font color="#6f6f6f">Nature</font>

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Ab initio dynamical mean field theory with natural orbitals renormalization group impurity solver
Naturegeneral

Ab initio dynamical mean field theory with natural orbitals renormalization group impurity solver

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTFBHMVMtc1lCSGFmbFZSblZoREUwZTk4UW5QLUVQUEppVlZuX3l2MXhhYjd4VWYwUnUySWk4YkRWM3NyVkNYOGxrakdDUG51OUpXQ0oxMExQT0lLamd0ZmxF?oc=5" target="_blank">Ab initio dynamical mean field theory with natural orbitals renormalization group impurity solver</a>  <font color="#6f6f6f">Nature</font>

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Ab-initio simulations of coherent phonon-induced pumping of carriers in zirconium pentatelluride
Naturegeneral

Ab-initio simulations of coherent phonon-induced pumping of carriers in zirconium pentatelluride

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE41MkVGc1NGT1ZMR0QwbmN5eHlkUVRhcGhUb2c2eTIzRHV4aWk5UkNVMjVUX3pkREdIRk9oeEE4ZVA4ek95OEt2X0pDNFo0UTVSY3d2QVN2SHQtcXRTa0Nj?oc=5" target="_blank">Ab-initio simulations of coherent phonon-induced pumping of carriers in zirconium pentatelluride</a>  <font color="#6f6f6f">Nature</font>

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Electron–phonon physics from first principles using the EPW code | npj Computational Materials
Naturegeneral

Electron–phonon physics from first principles using the EPW code | npj Computational Materials

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE9wbTFIdjZkODFWQnlWVlZ6QjJ1Wi1sZDZ2Q2VVVHI5TXNtUE1JR0NoYUxjLWctU1ZURExpczhOU292V2lvTWdFMU5vQVpQODE4Z3pkc2ZySlhXQW1MNzd3?oc=5" target="_blank">Electron–phonon physics from first principles using the EPW code | npj Computational Materials</a>  <font color="#6f6f6f">Nature</font>

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Revisiting metallization boundary of warm dense helium in a wide ρ T regime from ab initio study
Natureworld

Revisiting metallization boundary of warm dense helium in a wide ρ T regime from ab initio study

<a href="https://news.google.com/rss/articles/CBMiU0FVX3lxTFBUWUo2Qk4tTVFUV2Z3SmV0SzU4QzM2UDFvajRpNWJqMGtKeHlDcVotOGJKU1FZQ0NJODkzTDROQzJrMTBsTVQ0a2tNRFdpaTEyWlA0?oc=5" target="_blank">Revisiting metallization boundary of warm dense helium in a wide ρ T regime from ab initio study</a>  <font color="#6f6f6f">Nature</font>

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Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study
Naturegeneral

Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study

<a href="https://news.google.com/rss/articles/CBMiU0FVX3lxTE5TN3pyckRxd1lXTTNfS0RuX2xsQ2ZQekd1MWJBMFhLYXVOc09yRWs4dXd1MmNaUW1mVlJ6Y2p6Rm9qd2dBV01ldHJseDF5N1BJaGpv?oc=5" target="_blank">Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study</a>  <font color="#6f6f6f">Nature</font>

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Thermal transport in nanocrystalline Si and SiGe by ab initio based Monte Carlo simulation
Naturegeneral

Thermal transport in nanocrystalline Si and SiGe by ab initio based Monte Carlo simulation

<a href="https://news.google.com/rss/articles/CBMiU0FVX3lxTFBDYkJ6eEVFYjNoUHNKQUhwQVgyeTVCVlNOWGZoYjgwU3NxNVJ2MFRDWGVQenQxRUl0LWhKUko3MnUxVW9jZ0ZXREEyTHZwMXhoVldn?oc=5" target="_blank">Thermal transport in nanocrystalline Si and SiGe by ab initio based Monte Carlo simulation</a>  <font color="#6f6f6f">Nature</font>

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Intersystem crossing-branched excited-state intramolecular proton transfer for o-nitrophenol: An ab initio on-the-fly nonadiabatic molecular dynamic simulation
Naturegeneral

Intersystem crossing-branched excited-state intramolecular proton transfer for o-nitrophenol: An ab initio on-the-fly nonadiabatic molecular dynamic simulation

<a href="https://news.google.com/rss/articles/CBMiU0FVX3lxTE1UNktsSGlVcWhkWkRXdUpmLWpkNEtfeTBadkhBYmZ0OGRTaHZsZE5Xck9kVTZxLTlWTlBQUnoxZWp1aS1CaWQ1dVo2M0VrTHYzNnU0?oc=5" target="_blank">Intersystem crossing-branched excited-state intramolecular proton transfer for o-nitrophenol: An ab initio on-the-fly nonadiabatic molecular dynamic simulation</a>  <font color="#6f6f6f">Nature</font>

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Examination of permittivity for depolarization field of ferroelectric by ab initio calculation, suggesting hidden mechanisms
Naturegeneral

Examination of permittivity for depolarization field of ferroelectric by ab initio calculation, suggesting hidden mechanisms

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE9za1hXcEdybXpDVWhMb1d2N0ttNDF4cTVBdmZxTERnWFluV3U3YjRGcUx2ZEM3VUFGMFhzU1VmV054WFQtalBSZ1pWbVJJWi1WRDZzbHlESEg1Q1g1UUQ4?oc=5" target="_blank">Examination of permittivity for depolarization field of ferroelectric by ab initio calculation, suggesting hidden mechanisms</a>  <font color="#6f6f6f">Nature</font>

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