Hybrid gausslet/Gaussian basis sets

Fuente: arXiv

Enregistré dans:

Détails bibliographiques
Auteurs principaux:	Qiu, Yiheng, White, Steven R.
Format:	Preprint
Publié:	2021
Sujets:	Chemical Physics
Accès en ligne:	Acceder al recurso
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!

Documents similaires

Compact Gaussian basis sets for stochastic DFT calculations
par: Fabian, Marcel David, et autres
Publié: (2025)

Adaptive atomic basis sets
par: Khan, Danish, et autres
Publié: (2024)

Gaussian basis sets for all-electron excited-state calculations of large molecules
par: Pasquier, Rémi, et autres
Publié: (2025)

Comment on "Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets"
par: Surjuse, Kshitijkumar A., et autres
Publié: (2026)

Spin-dependent terms of the Breit-Pauli Hamiltonian evaluated with an explicitly correlated Gaussian basis set for molecular computations
par: Jeszenszki, Péter, et autres
Publié: (2025)

Data-driven complete basis set limit estimates from a minimal auxiliary basis
par: Grimblat, Nicolas, et autres
Publié: (2026)

Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method
par: Traore, Diata, et autres
Publié: (2024)

Insight on Gaussian basis set truncation errors in weak to intermediate magnetic fields with an approximate Hamiltonian
par: Åström, Hugo, et autres
Publié: (2023)

Time-dependent Gaussian basis sets for many-body systems using Rothe's method: A mean-field study
par: Schrader, Simon Elias, et autres
Publié: (2025)

Importance profiles. Visualization of atomic basis set requirements
par: Lehtola, Susi
Publié: (2023)

Extending the definition of atomic basis sets to atoms with fractional nuclear charge
par: Domenichini, Giorgio
Publié: (2024)

On the sensitivity of computed partial charges toward basis set and (exchange-)correlation treatment
par: Mehta, Nisha, et autres
Publié: (2023)

Double-hybrid density-functional theory with density-based basis-set correction
par: Znaïda, Aurore, et autres
Publié: (2025)

Does basis set superposition error significantly affect post-CCSD(T) corrections?
par: Fishman, Vladimir, et autres
Publié: (2024)

Fast adaptive discontinuous basis sets for electronic structure
par: Pan, Yulong, et autres
Publié: (2025)

Predicting complete basis set limit quasiparticle energies from triple-$ζ$ calculations
par: Baum, Dario, et autres
Publié: (2025)

A bivariational, stable and convergent hierarchy for time-dependent coupled cluster with adaptive basis sets
par: Højlund, Mads Greisen, et autres
Publié: (2024)

Auxiliary field quantum Monte Carlo at the basis set limit: application to lattice constants
par: Humer, Moritz, et autres
Publié: (2026)

Automatic generation of density fitting auxiliary basis sets for all electron Dirac-Kohn-Sham calculations
par: Antonini, Nicolo', et autres
Publié: (2025)

Free-particle Green's function matrix elements over spherical Gaussian and plane-wave-modulated Gaussian basis functions
par: Mahato, Dibyendu, et autres
Publié: (2026)

All-order relativistic computations for atoms and molecules using an explicitly correlated Gaussian basis
par: Jeszenszki, Péter, et autres
Publié: (2021)

One-particle operator representation over two-particle basis sets for relativistic QED computations
par: Hollósy, Péter, et autres
Publié: (2024)

Sinc basis set for molecular orbitals calculation of cavity in 1D
par: Yan, Xueyuan
Publié: (2025)

Correcting basis set incompleteness in wave function correlation energy by dressing electronic Hamiltonian with an effective short-range interaction
par: Hapka, Michał, et autres
Publié: (2025)

The impossibility of expanding the square root of the electron density as a linear combination of elements of a complete set of basis functions
par: Akin-Ojo, Omololu
Publié: (2018)

Wavefunction optimization at the complete basis set limit with Multiwavelets and DMRG
par: Nibbi, Martina, et autres
Publié: (2025)

Radial Gausslets
par: White, Steven R.
Publié: (2026)

Angular Gausslets
par: White, Steven R.
Publié: (2026)

Projected Augmented Waves (PAW) motivated mixed basis sets for small molecules
par: Goldstein, Garry
Publié: (2024)

A new open-shell CCSDTQ implementation and its application to the basis set convergence of post-CCSDT(Q) corrections in computational thermochemistry
par: Barman, Aditya, et autres
Publié: (2026)

Newton optimization for the Multiconfiguration Self Consistent Field method at the basis set limit: closed-shell two-electron systems
par: Dinvay, Evgueni, et autres
Publié: (2025)

pANO-F12: An atomic natural orbital-inspired route to more compact basis sets for F12 explicitly correlated methods
par: Fishman, Vladimir, et autres
Publié: (2026)

Benchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why unpolarised basis sets and the polarised 6-311G family should be avoided
par: Pitman, Samuel J., et autres
Publié: (2024)

A density-fitting implementation of the density-based basis-set correction method
par: Heßelmann, Andreas, et autres
Publié: (2023)

Time evolving matrix product operator (TEMPO) method in a non-diagonal basis set based on derivative of the path integral expression
par: Zhang, Shuocang, et autres
Publié: (2024)

Time evolution as an optimization problem: The hydrogen atom in strong laser fields in a basis of time-dependent Gaussian wave packets
par: Schrader, Simon Elias, et autres
Publié: (2024)

Estimating complete basis set extrapolation error through random walk
par: Lang, Jakub, et autres
Publié: (2025)

Comment on "A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions" [J. Chem. Phys. 142, 154106 (2015)]
par: Valeev, Edward F., et autres
Publié: (2020)

Fast and spectrally accurate construction of adaptive diagonal basis sets for electronic structure
par: Lindsey, Michael, et autres
Publié: (2024)

Integrals for relativistic nonadiabatic energies of H$_2$ in exponential basis
par: Pachucki, Krzysztof, et autres
Publié: (2024)

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
ui	"standard"
VUFIND_SESSION	"31c0a65df154e71e52b223cf593228a3"
language	"fr"

Session

Key	Value
__Laminas	array:2 [`"_REQUEST_ACCESS_TIME" => 1790983405.7297 "_VALID" => array:1 [ "Laminas\Session\Validator\Id" => "31c0a65df154e71e52b223cf593228a3" ]`]
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	"ui=standard; VUFIND_SESSION=31c0a65df154e71e52b223cf593228a3; language=fr"
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	"216.73.217.142"
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	"57381"
REDIRECT_URL	""" /Record/\n arxiv_https___arxiv_org_abs_2103_02734/Similar """
GATEWAY_INTERFACE	"CGI/1.1"
SERVER_PROTOCOL	"HTTP/1.1"
REQUEST_METHOD	"GET"
QUERY_STRING	""
REQUEST_URI	"/Record/%0Aarxiv_https___arxiv_org_abs_2103_02734/Similar"
SCRIPT_NAME	"/index.php"
PHP_SELF	"/index.php"
REQUEST_TIME_FLOAT	1790983405.7253
REQUEST_TIME	1790983405

Environment Variables empty

Registered Handlers

0. Whoops\Handler\PrettyPageHandler