Interaction-Region Decoupling through Structured Absorbing Potentials: A Framework for Scalable Time-Dependent Quantum Dynamics Calculations

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Fang, Yuegu, Huang, Jiayu, Zhang, Dong H.
Formato:	Preprint
Publicado:	2025
Materias:	Chemical Physics Quantum Physics
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Enhancing Accuracy of Quantum-Selected Configuration Interaction Calculations using Multireference Perturbation Theory: Application to Aromatic Molecules
por: Shirai, Soichi, et al.
Publicado: (2025)

Path Integral Lindblad Dynamics in Presence of Time-Dependent Fields
por: Bose, Amartya
Publicado: (2026)

Quantum-Centric Alchemical Free Energy Calculations
por: Bazayeva, Milana, et al.
Publicado: (2025)

Variational Adaptive Gaussian Decomposition: Scalable Quadrature-Free Time-Sliced Thawed Gaussian Dynamics
por: Sharma, Rahul, et al.
Publicado: (2026)

Electronic Structure Theory with Molecular Point Group Symmetries on Quantum Annealers
por: Desroches, Joseph, et al.
Publicado: (2025)

Reply to "Comment on "Unified Framework for Open Quantum Dynamics with Memory""
por: Ivander, Felix, et al.
Publicado: (2024)

Reinforcement Learning Assisted Quantum Simulation of Many-Body Excited States and Real-Time Dynamics
por: Zhang, Jiaji, et al.
Publicado: (2026)

Non-Equilibrium Dynamics of the Time-Dependent Excitonic Coupling in Fluorescent Protein Dimers
por: Christie, Robson, et al.
Publicado: (2026)

A Scalable Heuristic for Molecular Docking on Neutral-Atom Quantum Processors
por: Garrigues, Mathieu, et al.
Publicado: (2025)

Quantum Simulation of Ligand-like Molecules through Sample-based Quantum Diagonalization in Density Matrix Embedding Framework
por: Patra, Ashish Kumar, et al.
Publicado: (2025)

Efficient Quantum Simulation of Non-Adiabatic Molecular Dynamics with Precise Electronic Structure
por: Li, Tianyi, et al.
Publicado: (2025)

Scalable Quantum Monte Carlo Method for Polariton Chemistry via Mixed Block Sparsity and Tensor Hypercontraction Method
por: Zhang, Yu
Publicado: (2025)

Projection-Based Memory Kernel Coupling Theory for Quantum Dynamics: A Stable Framework for Non-Markovian Simulations
por: Liu, Wei, et al.
Publicado: (2026)

Electric Field Gradient Calculations for Ice VIII and IX using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators
por: Nagy, Dániel, et al.
Publicado: (2024)

Universal Structure of Computing Moments for Exact Quantum Dynamics: Application to Arbitrary System-Bath Couplings
por: Bi, Rui-Hao, et al.
Publicado: (2025)

Quasi-classical Trajectory Calculations on a Two-state Potential Energy Surface Including Nonadiabatic Coupling Terms as Friction for D+ + H2 Collisions
por: Mukherjee, Soumya, et al.
Publicado: (2024)

A Deterministic Framework for Neural Network Quantum States in Quantum Chemistry
por: Che, Zheng
Publicado: (2026)

Walking through Hilbert Space with Quantum Computers
por: Jiang, Tong, et al.
Publicado: (2024)

Time-dependent Hole States in Multiconfigurational Time-Dependent Hartree-Fock Approaches: A Time-Domain Generalization of Extended Koopmans' Theorem
por: Zhang, Zhao-Han, et al.
Publicado: (2025)

Open Quantum Dynamics Theory for Coulomb Potentials: Hierarchical Equations of Motion for Atomic Orbitals (AO-HEOM)
por: Zhang, Yankai, et al.
Publicado: (2025)

Calculation of DC Stark Resonances for the Ammonia Molecule
por: Pirkola, Patrik, et al.
Publicado: (2024)

Quantum Control of Radical Pair Dynamics beyond Time-Local Optimization
por: Chowdhury, Farhan T., et al.
Publicado: (2023)

Unified Framework for Open Quantum Dynamics with Memory
por: Ivander, Felix, et al.
Publicado: (2023)

Critical Limitations in Quantum-Selected Configuration Interaction Methods
por: Reinholdt, Peter, et al.
Publicado: (2025)

Quantum-Enhanced Sensing of Excited-State Dynamics with Correlated Photons
por: Fan, Jiahao Joel, et al.
Publicado: (2025)

Variational Quantum Imaginary Time Evolution for Matrix Product State Ansatz with Tests on Transcorrelated Hamiltonians
por: Li, Hao-En, et al.
Publicado: (2024)

Variational Quantum Annealing for Quantum Chemistry
por: Yip, Ka-Wa, et al.
Publicado: (2025)

Time-dependent Hole States in Multiconfigurational Time-Dependent Hartree-Fock Approaches: Applications in Photoionization of Water Molecule
por: Zhang, Zhao-Han, et al.
Publicado: (2025)

Quantum Simulation of Open Quantum Dynamics via Non-Markovian Quantum State Diffusion
por: Guo, Yukai, et al.
Publicado: (2024)

Excited-State Quantum Chemistry on Qumode-Based Processors via Variational Quantum Deflation
por: Jost, Marlon F., et al.
Publicado: (2026)

Quantum Seniority-based Subspace Expansion: Linear Combinations of Short-Circuit Unitary Transformations for the Electronic Structure Problem
por: Patel, Smik, et al.
Publicado: (2025)

Tree Tensor Networks Methods for Efficient Calculation of Molecular Vibrational Spectra
por: Sun, Shuo, et al.
Publicado: (2025)

Simulating Vibrational Dynamics on Bosonic Quantum Devices
por: Malpathak, Shreyas, et al.
Publicado: (2024)

Collective Quantum Entanglement in Molecular Cavity Optomechanics
por: Huang, Jian, et al.
Publicado: (2024)

The Electronic Structure of the Hydrogen Molecule: A Tutorial Exercise in Classical and Quantum Computation
por: Graves, Vincent, et al.
Publicado: (2023)

Autonomous Quantum Simulation through Large Language Model Agents
por: Li, Weitang, et al.
Publicado: (2026)

Quantum correlation functions through tensor network path integral
por: Bose, Amartya
Publicado: (2023)

Direct Variational Calculation of Two-Electron Reduced Density Matrices via Semidefinite Machine Learning
por: Delgado-Granados, Luis H., et al.
Publicado: (2026)

Simulating Exciton Transport with Complex Absorbing Potentials
por: Bazile, Dimitri, et al.
Publicado: (2026)

Unitary Dynamics for Open Quantum Systems with Density-Matrix Purification
por: Delgado-Granados, Luis H., et al.
Publicado: (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
language	"es"
VUFIND_SESSION	"9e1f8060596e11b3f7dbd2211e2cdabb"
ui	"standard"

Session

Key	Value
__Laminas	array:2 [`"_REQUEST_ACCESS_TIME" => 1790851060.8486 "_VALID" => array:1 [ "Laminas\Session\Validator\Id" => "9e1f8060596e11b3f7dbd2211e2cdabb" ]`]
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=es; VUFIND_SESSION=9e1f8060596e11b3f7dbd2211e2cdabb; 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	"6038"
REDIRECT_URL	""" /Record/\n arxiv_https___arxiv_org_abs_2507_23531/Similar """
GATEWAY_INTERFACE	"CGI/1.1"
SERVER_PROTOCOL	"HTTP/1.1"
REQUEST_METHOD	"GET"
QUERY_STRING	""
REQUEST_URI	"/Record/%0Aarxiv_https___arxiv_org_abs_2507_23531/Similar"
SCRIPT_NAME	"/index.php"
PHP_SELF	"/index.php"
REQUEST_TIME_FLOAT	1790851060.8325
REQUEST_TIME	1790851060

Environment Variables empty

Registered Handlers

0. Whoops\Handler\PrettyPageHandler