Performance Improvement of Deorbitalized Exchange-Correlation Functionals

Fuente: arXiv

Gespeichert in:

Bibliographische Detailangaben
Hauptverfasser:	Francisco, H., Thapa, B., Trickey, S. B., Cancio, A. C.
Format:	Preprint
Veröffentlicht:	2025
Schlagworte:	Materials Science
Online-Zugang:	Acceder al recurso
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Ähnliche Einträge

Performance of Exchange-Correlation Approximations to Density-Functional Theory for Rare-earth Oxides
von: Caucci, Mary Kathleen, et al.
Veröffentlicht: (2024)

Exchange-Correlation Functionals in 2D Materials: Applications, Challenges, and Limitations
von: Javed, Ahsan, et al.
Veröffentlicht: (2025)

Effect of Exchange-Correlation Functionals on Schottky Barriers at Si/Metal Interfaces
von: Dovale-Farelo, Viviana, et al.
Veröffentlicht: (2026)

On Exchange-Correlation Energy in DFT Scenarios
von: Belhaj, A., et al.
Veröffentlicht: (2024)

Hierarchy of Exchange-Correlation Functionals in Computing Lattice Thermal Conductivities of Rocksalt and Zincblende Semiconductors
von: Wei, Jiacheng, et al.
Veröffentlicht: (2024)

Asymptotic Analysis of the Pauli Potential for Atoms
von: Redd, Jeremy J., et al.
Veröffentlicht: (2021)

Orbital-free functional with sub-milliHartree errors for slabs
von: Okun, Pavel, et al.
Veröffentlicht: (2023)

Pitfalls of Exchange-Correlation Functionals in Descriptions of Magnetism: Cautionary Tale of the FeRh Alloy
von: Pandey, Shishir Kumar, et al.
Veröffentlicht: (2024)

A fully differentiable framework for training proxy Exchange Correlation Functionals for periodic systems
von: Singh, Rakshit Kumar, et al.
Veröffentlicht: (2026)

Influence of Exchange-Correlation Functionals and Neural Network Architectures on Li$^+$-Ion Conductivity in Solid-State Electrolyte from Molecular Dynamics Simulations with Machine-Learning Force Fields
von: Li, Zicun, et al.
Veröffentlicht: (2025)

Stacking-Controlled Magnetic Exchange and Magnetoelectric Coupling in Bilayer CrI$_2$
von: Valdés-Toro, B., et al.
Veröffentlicht: (2025)

Customizing PBE Exchange-Correlation functionals: A comprehensive approach for band gap prediction in diverse semiconductors
von: Bhattacharjee, Satadeep, et al.
Veröffentlicht: (2023)

Lattice Parameters and Bulk Modulus of SrTi$_{1-\mathit{x}}$Mn$_{\mathit{x}}$O$_{3}$ Perovskites: A Comparison of Exchange-Correlation Functionals with Experimental Validation
von: Lebeda, Miroslav, et al.
Veröffentlicht: (2025)

Investigating CO Adsorption on Cu(111) and Rh(111) Surfaces Using Machine Learning Exchange-Correlation Functionals
von: Liang, Xinyuan, et al.
Veröffentlicht: (2025)

Ab initio Static Exchange-Correlation Kernel across Jacob's Ladder without functional derivatives
von: Moldabekov, Zhandos A., et al.
Veröffentlicht: (2022)

Explicit Particle-number Dependence in Density Functional Theory
von: Samuel B. Trickey
Veröffentlicht: (2013)

Improvement of Data Analytics Techniques in Reflection High Energy Electron Diffraction to Enable Machine Learning
von: Gemperline, Patrick T., et al.
Veröffentlicht: (2025)

Explicit Particle-number Dependence in Density Functional Theory
von: Trickey S. B. & A. Vela
Veröffentlicht: (2013)

Exchange field induced symmetry breaking in quantum hexaborides
von: Rivera, D., et al.
Veröffentlicht: (2025)

Static Subspace Approximation for Random Phase Approximation Correlation Energies: Implementation and Performance
von: Weinberg, Daniel, et al.
Veröffentlicht: (2024)

Discovery of Spin-Crossover Candidates with Equivariant Graph Neural Networks and Relevance-Based Classification
von: Albavera-Mata, Angel, et al.
Veröffentlicht: (2025)

Rotation of crystal seed during early stages of growth reveals the anisotropy of glass matrix
von: Thapa, R., et al.
Veröffentlicht: (2025)

Mystery of the 175 cm$^{-1}$ Raman Mode in MnTe Altermagnet
von: Thapa, Bishal, et al.
Veröffentlicht: (2026)

Efficient Computation of the Long-Range Exact Exchange using an Extended Screening Function
von: Kokott, Sebastian, et al.
Veröffentlicht: (2025)

Nonlocal Machine-Learned Exchange Functional for Molecules and Solids
von: Bystrom, Kyle, et al.
Veröffentlicht: (2023)

Uncertainty Quantification in Multiscale Models of Charge Transport in Organic Semiconductors: Influence of the Exhange-Correlation Functional
von: Chen, Zhongquan, et al.
Veröffentlicht: (2025)

In-Plane Ni-O-Ni Bond Angles as Structural Fingerprints of Superconductivity in Layered Nickelates: Effects of Pressure, Strain, Layering, and Correlations
von: Samanta, Bipasa, et al.
Veröffentlicht: (2025)

Electron-Photon Exchange-Correlation Approximation for QEDFT
von: Lu, I-Te, et al.
Veröffentlicht: (2024)

Dynasor 2: From Simulation to Experiment Through Correlation Functions
von: Berger, Esmée, et al.
Veröffentlicht: (2025)

Mapping Interfacial Energetic Landscape in Organic Solar Cells Reveals Pathways to Reducing Nonradiative Losses
von: Thapa, Gaurab J., et al.
Veröffentlicht: (2024)

Simulation on the Miniaturization and Performance Improvement Study of Gr/MoS2 Based Vertical Field Effect Transistor
von: Ghosh, Sirsendu, et al.
Veröffentlicht: (2025)

Improvement of H$_2$O$_2$ electrogeneration using a Vulcan XC72 carbon-based electrocatalyst modified with Ce-doped Nb$_2$O$_5$
von: Trench, Aline B., et al.
Veröffentlicht: (2025)

Symmetry-Driven Trimer Formation in Kagome Correlated Electron Materials
von: Kumari, Varsha, et al.
Veröffentlicht: (2025)

Coupled Oscillators and Dielectric Function
von: Das, T., et al.
Veröffentlicht: (2025)

Kinetic Flux Equations for Ion Exchange in Silicate Glasses
von: Macrelli, Guglielmo
Veröffentlicht: (2026)

Optimizing Supercell Structures for Heisenberg Exchange Interaction Calculations
von: Alaei, Mojtaba, et al.
Veröffentlicht: (2024)

Real-Space Quantification of Exciton Localization in Acene Crystals Using Wannier Function Decomposition
von: Tao, Zui, et al.
Veröffentlicht: (2025)

Diversity of Ultrafast Spin Dynamics Near the Tricritical Point in a Ferrimagnetic Gd/FeCo Multilayer
von: Blank, T. G. H., et al.
Veröffentlicht: (2024)

Engineering a Correlated Narrow-Gap Semiconductor: Effects of Ga Substitution in EuZn$_2$P$_2$
von: Dutra, M., et al.
Veröffentlicht: (2025)

Switchable Exchange Bias Resulting from Correlated Domain Structures in Orthogonally Coupled Antiferromagnet/Ferromagnet van der Waals Heterostructures
von: Kumar, Aditya, et al.
Veröffentlicht: (2025)

if (filemtime($filename) + $maxlifetime < time()) { unlink($filename); $count++; } } return $count; } /** * A function that is called internally when session data is to be saved. * * @param string $sessId The current session ID * @param string $data The session data to write * * @return bool */ protected function saveSession($sessId, $data): bool { $sessFile = $this->path . '/sess_' . $sessId; if ($handle = fopen($sessFile, 'w')) { $return = false; // Lock the file for exclusive access to avoid issues with multiple // processes writing session simultaneously: if (flock($handle, LOCK_EX)) { $return = fwrite($handle, $data); // Make sure that there's no trailing data by truncating the file to // the correct length: ftruncate($handle, strlen($data)); fflush($handle); flock($handle, LOCK_UN); } fclose($handle); if ($return !== false) { return true; } } // If we got this far, something went wrong with the file output... // It is tempting to throw an exception here, but this code is called // outside of the context of exception handling, so all we can do is // echo a message.

// Anecdotal testing Today and Yesterday seems to indicate destroy() // is called by the garbage collector and everything is good. // Something to keep in mind though. return 0; } /** * Write function that is called when session data is to be saved. * * @param string $sessId The current session ID * @param string $data The session data to write * * @return bool */ public function write($sessId, $data): bool { if ($this->writesDisabled) { return true; } return $this->saveSession($sessId, $data); } /** * A function that is called internally when session data is to be saved. * * @param string $sessId The current session ID * @param string $data The session data to write * * @return bool */ abstract protected function saveSession($sessId, $data): bool; }

* * @return void */ public function writeClose() { // The assumption is that we're using PHP's ext/session. // session_write_close() will actually overwrite $_SESSION with an // empty array on completion -- which leads to a mismatch between what // is in the storage object and $_SESSION. To get around this, we // temporarily reset $_SESSION to an array, and then re-link it to // the storage object. // // Additionally, while you _can_ write to $_SESSION following a // session_write_close() operation, no changes made to it will be // flushed to the session handler. As such, we now mark the storage // object isImmutable. $storage = $this->getStorage(); if (! $storage->isImmutable()) { $_SESSION = $storage->toArray(true); session_write_close(); $storage->fromArray($_SESSION); $storage->markImmutable(); } } /** * Attempt to set the session name * * If the session has already been started, or if the name provided fails * validation, an exception will be raised. * * @param string $name * @return SessionManager * @throws Exception\InvalidArgumentException */ public function setName($name) { if ($this->sessionExists()) { throw new Exception\InvalidArgumentException( 'Cannot set session name after a session has already started'

Environment & details:

GET Data empty

POST Data empty

Files empty

Key	Value
language	"de"
VUFIND_SESSION	"57902ef8b0d98f9e7179b4730896f0fa"
ui	"standard"

Session

Key	Value
__Laminas	array:2 [`"_REQUEST_ACCESS_TIME" => 1790847430.2822 "_VALID" => array:1 [ "Laminas\Session\Validator\Id" => "57902ef8b0d98f9e7179b4730896f0fa" ]`]
SessionState	Laminas\Stdlib\ArrayObject {#938}
FlashMessenger	Laminas\Stdlib\ArrayObject {#1433}
SessionHelper	Laminas\Stdlib\ArrayObject {#1759}

Server/Request Data

Key	Value
REDIRECT_VUFIND_LOCAL_DIR	"/usr/local/vufind/local"
REDIRECT_HTTPS	"on"
REDIRECT_SSL_TLS_SNI	"info.umar.mx"
REDIRECT_STATUS	"200"
VUFIND_LOCAL_DIR	"/usr/local/vufind/local"
HTTPS	"on"
SSL_TLS_SNI	"info.umar.mx"
HTTP_ACCEPT	"/"
HTTP_USER_AGENT	"Mozilla/5.0 AppleWebKit/537.36 (KHTML, like Gecko; compatible; ClaudeBot/1.0; +claudebot@anthropic.com)"
HTTP_COOKIE	"language=de; VUFIND_SESSION=57902ef8b0d98f9e7179b4730896f0fa; ui=standard"
HTTP_ACCEPT_ENCODING	"gzip, br, zstd, deflate"
HTTP_HOST	"info.umar.mx"
PATH	"/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/snap/bin"
SERVER_SIGNATURE	"<address>Apache/2.4.66 (Ubuntu) Server at info.umar.mx Port 443</address>\n"
SERVER_SOFTWARE	"Apache/2.4.66 (Ubuntu)"
SERVER_NAME	"info.umar.mx"
SERVER_ADDR	"200.23.222.19"
SERVER_PORT	"443"
REMOTE_ADDR	"216.73.216.147"
DOCUMENT_ROOT	"/usr/local/vufind/public"
REQUEST_SCHEME	"https"
CONTEXT_PREFIX	""
CONTEXT_DOCUMENT_ROOT	"/usr/local/vufind/public"
SERVER_ADMIN	"admin@localhost"
SCRIPT_FILENAME	"/usr/local/vufind/public/index.php"
REMOTE_PORT	"39644"
REDIRECT_URL	""" /Record/\n arxiv_https___arxiv_org_abs_2509_00953/Similar """
GATEWAY_INTERFACE	"CGI/1.1"
SERVER_PROTOCOL	"HTTP/1.1"
REQUEST_METHOD	"GET"
QUERY_STRING	""
REQUEST_URI	"/Record/%0Aarxiv_https___arxiv_org_abs_2509_00953/Similar"
SCRIPT_NAME	"/index.php"
PHP_SELF	"/index.php"
REQUEST_TIME_FLOAT	1790847430.2665
REQUEST_TIME	1790847430

Environment Variables empty

Registered Handlers

0. Whoops\Handler\PrettyPageHandler