Results 141 to 150 of about 189,782 (285)

Exploiting Locality in Full Configuration Interaction Quantum Monte Carlo for Fast Excitation Generation. [PDF]

J Chem Theory Comput, 2023
Weser O, Alavi A, Manni GL.
europepmc   +1 more source

Quantum-enhanced intelligent system for personalized adaptive radiotherapy dose estimation

Scientific Reports
This research introduces a novel quantum-enhanced intelligent system tailored for personalized adaptive radiotherapy dose estimation. The system efficiently models radiation transport and predicts patient-specific dose distributions by integrating ...
Radhey Lal, Rajiv Kumar Singh, Dinesh Kumar Nishad, Saifullah Khalid   +3 more
doaj   +1 more source

Machine Learning to Simulate Quantum Computing System Errors from Physical Observations

Universe
In the context of quantum computing, error correction remains a pivotal challenge, primarily due to imperfect gate operations and environmental interactions.
Jie Feng, Xingchen Zhang, Guanhao Feng, Hong-Hao Zhang   +3 more
doaj   +1 more source

Efficient world-line-based quantum Monte Carlo method without Hubbard-Stratonovich transformation. [PDF]

Sci Rep, 2022
Wang J, Pan W, Sun DY.
europepmc   +1 more source

Double Excitation Energies from Quantum Monte Carlo Using State-Specific Energy Optimization. [PDF]

J Chem Theory Comput, 2022
Shepard S, Panadés-Barrueta RL, Moroni S, Scemama A, Filippi C.   +4 more
europepmc   +1 more source

On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond. [PDF]

J Chem Phys, 2023
Shee J, Weber JL, Reichman DR, Friesner RA, Zhang S.   +4 more
europepmc   +1 more source

Quantifying Optical Disorder in CsFaPb(Br,I)3 Perovskites via Urbach Energy Analysis Using OPAL2 Fresnel‐Based Simulations

Advanced Physics Research, EarlyView.
ABSTRACT This study examines light‐matter interactions in CsFAPb(Br, I)3 perovskite thin films by analyzing their absorption, reflection, and emission properties using Fresnel‐based OPAL2 simulations. The optical spectra show sharp absorption edges at 1.55 – 1.60 eV for CH3NH3PbI3 and triple‐cation perovskites, which blue‐shift to ∼1.8 eV with ...
Miller Shatsala, Celline Awino, Maxwell Mageto, Hussein Golicha   +3 more
wiley   +1 more source

The Sign Problem in Density Matrix Quantum Monte Carlo. [PDF]

J Chem Theory Comput, 2021
Petras HR, Van Benschoten WZ, Ramadugu SK, Shepherd JJ.   +3 more
europepmc   +1 more source

Carbon‐14 Perovskite Betavoltaics Reach Record 10.79% Efficiency

Carbon Energy, EarlyView.
A perovskite‐based betavoltaic cell incorporating carbon‐14 nanoparticles and formamidinium lead iodide achieves a record energy conversion efficiency of 10.79%. The device design enhances charge generation through an electron avalanche multiplication mechanism.
Hong Soo Kim, Ryan Rhee, Junho Lee, Muhammad Bilal Naseem, Jung Hwan Lee, Jong Hyeok Park, Su‐Il In   +6 more
wiley   +1 more source

Uncertainty Calibration in Molecular Machine Learning: Comparing Evidential and Ensemble Approaches

Chemistry – A European Journal, EarlyView.
Raw uncertainty estimates from deep evidential regression and deep ensembles are systematically miscalibrated. Post hoc calibration aligns predicted uncertainty with true errors, improving reliability and enabling efficient active learning and reducing computational cost while preserving predictive accuracy.
Bidhan Chandra Garain, Max Pinheiro Jr., Matheus de Oliveira Bispo, Mario Barbatti   +3 more
wiley   +1 more source