Phonon-mediated relaxation in nanomaterials from combining Density Functional Theory based non-adiabatic molecular dynamics with Kadanoff-Baym-Keldysh technique

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Griffin, Hadassah, Kryjevski, Andrei
Format:	Preprint
Published:	2025
Subjects:	Mesoscale and Nanoscale Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Linear and nonlinear optical response based on many-body GW-Bethe-Salpeter and Kadanoff-Baym approaches for two-dimensional layered semiconductors
by: Skachkov, Dmitry, et al.
Published: (2024)

Magnetoconductivity of Dirac semimetals and chiral magnetic effect from Keldysh technique
by: Abramchuk, R. A., et al.
Published: (2024)

Keldysh Theory of Thermal Transport in Multiband Hamiltonians
by: Saleem, Luqman, et al.
Published: (2024)

Magneto-conductivity and CME in Dirac semimetals from Keldysh technique in Landau levels basis
by: Abramchuk, Ruslan A.
Published: (2025)

Bogoliubov mode dynamics and non-adiabatic transitions in time-varying condensed media
by: Tishin, A. M.
Published: (2026)

Ultrafast spintronics with geometric effects in non-adiabatic wave-packet dynamics
by: Tu, Matisse Wei-Yuan, et al.
Published: (2022)

Phonon- and magnon-mediated decoherence of a magnonic qubit
by: Falch, Vemund, et al.
Published: (2025)

Support-based transfer and contacting of individual nanomaterials for in-situ nanoscale investigations
by: Hettler, Simon, et al.
Published: (2023)

Topological dynamics of adiabatic cat states
by: Luneau, Jacquelin, et al.
Published: (2022)

Seven Etudes on dynamical Keldysh Model
by: Efremov, D. V., et al.
Published: (2022)

Generalized energy gap law: An open system dynamics approach to non-adiabatic phenomena in molecules
by: Bassler, N. S., et al.
Published: (2024)

Single excitation migration in molecular chain with an attached molecular structure: non-adiabatic polaron model
by: Chevizovich, Dalibor, et al.
Published: (2024)

Framework for (non-)adiabatic chiral state conversion: from non-Hermitian Hamiltonians to Liouvillians
by: Svegborn, Elna, et al.
Published: (2026)

Keldysh field theory approach to electric and thermoelectric transport in quantum dots
by: Uguccioni, Marco, et al.
Published: (2024)

Two-dimensional Keldysh theory for non-resonant strong-field ionization of monolayer 2D materials
by: Her, Tsing-Hua, et al.
Published: (2024)

Phonon mediated spin polarization in a one-dimensional Aubry-Andre-Harper chain
by: Mondal, Moumita, et al.
Published: (2025)

Shortcuts to adiabatic non-Abelian braiding on silicon photonic chips
by: Song, Wange, et al.
Published: (2024)

The $β$-decay spectrum of Tritiated graphene: combining nuclear quantum mechanics with Density Functional Theory
by: Casale, Andrea, et al.
Published: (2025)

Sensing food quality by silicene nanosheets : a Density Functional Theory study
by: Kundu, Madhumita, et al.
Published: (2024)

Spin relaxation dynamics of radical-pair processes at low magnetic fields
by: Tennahewa, T. H., et al.
Published: (2022)

Electron-K-Phonon Interaction In Twisted Bilayer Graphene
by: Liu, Chao-Xing, et al.
Published: (2023)

Polariton transport in 2D semiconductors: Phonon-mediated transitions between ballistic, superdiffusive and exciton-limited regimes
by: Fitzgerald, Jamie M., et al.
Published: (2025)

Crossed Andreev reflection revealed by self-consistent Keldysh-Usadel formalism
by: Tjernshaugen, Johanne Bratland, et al.
Published: (2024)

Optimal control over the full counting statistics in a non-adiabatic pump
by: Impens, François, et al.
Published: (2025)

Thermal transport in fullerene-based molecular junctions: Molecular dynamics simulations
by: Li, Joanna, et al.
Published: (2024)

Anisotropic skyrmion mass induced by surrounding conduction electrons: A Schwinger-Keldysh field theory approach
by: Reyes-Osorio, Felipe, et al.
Published: (2023)

Keldysh field theory of dynamical exciton condensation transitions in nonequilibrium electron-hole bilayers
by: Zeng, Yongxin, et al.
Published: (2023)

Spin-lattice relaxation of NV centers in nanodiamonds adsorbed on conducting and non-conducting surfaces
by: Benedičič, Izidor, et al.
Published: (2025)

Phonon density of states of magnetite (\ce{Fe3O4}) nanoparticles via molecular dynamics simulations
by: Galaviz, Pablo, et al.
Published: (2025)

Gilbert damping in metallic ferromagnets from Schwinger-Keldysh field theory: Intrinsically nonlocal and nonuniform, and made anisotropic by spin-orbit coupling
by: Reyes-Osorio, Felipe, et al.
Published: (2023)

Chiral adiabatic transmission protected by Fermi surface topology
by: Day, Isidora Araya, et al.
Published: (2023)

Observation of non-adiabatic Landau-Zener tunneling among Floquet states
by: Yen, Yun, et al.
Published: (2025)

Helicity-Selective Phonon Absorption and Phonon-Induced Spin Torque from Interfacial Spin-Lattice Coupling
by: Go, Gyungchoon, et al.
Published: (2026)

D-Wave Phonon Angular Momentum Texture in Altermagnets by Magnon-Phonon-Hybridization
by: Bendin, Hannah, et al.
Published: (2025)

Generalized Dynamical Keldysh Model
by: Kuchinskii, E. Z., et al.
Published: (2024)

Wannier-Function-Based Approach to Coupled Exciton-Phonon-Photon Dynamics in Two-Dimensional Semiconductors
by: Steinhoff, Alexander, et al.
Published: (2025)

Impact of Exchange-Correlation Functionals on Predictions of Phonon Hydrodynamics: A Study of Fluorides, Chlorides, and Hydrides
by: Haibeh, Jamal Abou, et al.
Published: (2023)

Slow electron-phonon relaxation controls the dynamics of the superconducting resistive transition
by: Baeva, E. M., et al.
Published: (2022)

Realization of a universal topological waveguide by tuning adiabatic geometry
by: Funayama, Keita, et al.
Published: (2026)

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	"en"
ui	"standard"
VUFIND_SESSION	"2c7d4db8d791c9b5966405778426bf20"

Session

Key	Value
__Laminas	array:2 [`"_REQUEST_ACCESS_TIME" => 1790966092.5724 "_VALID" => array:1 [ "Laminas\Session\Validator\Id" => "2c7d4db8d791c9b5966405778426bf20" ]`]
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=en; ui=standard; VUFIND_SESSION=2c7d4db8d791c9b5966405778426bf20"
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	"4227"
REDIRECT_URL	""" /Record/\n arxiv_https___arxiv_org_abs_2503_17607/Similar """
GATEWAY_INTERFACE	"CGI/1.1"
SERVER_PROTOCOL	"HTTP/1.1"
REQUEST_METHOD	"GET"
QUERY_STRING	""
REQUEST_URI	"/Record/%0Aarxiv_https___arxiv_org_abs_2503_17607/Similar"
SCRIPT_NAME	"/index.php"
PHP_SELF	"/index.php"
REQUEST_TIME_FLOAT	1790966092.5684
REQUEST_TIME	1790966092

Environment Variables empty

Registered Handlers

0. Whoops\Handler\PrettyPageHandler

Environment & details:

GET Data empty

POST Data empty

Files empty

Key	Value
language	"en"
ui	"standard"
VUFIND_SESSION	"2c7d4db8d791c9b5966405778426bf20"

Session

Key	Value
__Laminas	array:2 [`"_REQUEST_ACCESS_TIME" => 1790966092.5724 "_VALID" => array:1 [ "Laminas\Session\Validator\Id" => "2c7d4db8d791c9b5966405778426bf20" ]`]
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=en; ui=standard; VUFIND_SESSION=2c7d4db8d791c9b5966405778426bf20"
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	"4227"
REDIRECT_URL	""" /Record/\n arxiv_https___arxiv_org_abs_2503_17607/Similar """
GATEWAY_INTERFACE	"CGI/1.1"
SERVER_PROTOCOL	"HTTP/1.1"
REQUEST_METHOD	"GET"
QUERY_STRING	""
REQUEST_URI	"/Record/%0Aarxiv_https___arxiv_org_abs_2503_17607/Similar"
SCRIPT_NAME	"/index.php"
PHP_SELF	"/index.php"
REQUEST_TIME_FLOAT	1790966092.5684
REQUEST_TIME	1790966092

Environment Variables empty

Registered Handlers

0. Whoops\Handler\PrettyPageHandler

Similar Items

Similar Items

Environment & details:

Environment & details: