Results 31 to 40 of about 926,631 (217)
Charge generation in organic solar cells: Journey toward 20% power conversion efficiency
Aggregate, Volume 3, Issue 6, December 2022., 2022 Herein, a photophysicist's views on charge generation in organic solar cells is discussed. Recent steady‐state and time‐resolved spectroscopic studies regarding the exciton diffusion to donor:acceptor interfaces, charge transfer at the donor:acceptor interface, and long‐range spatial dissociation of charge transfer states are highlighted.
Yasunari Tamai
wiley +1 more source
Quantum Monte Carlo determination of the principal Hugoniot of deuterium [PDF]
Phys. Rev. B 102, 144108 (2020), 2020 We present Coupled Electron-Ion Monte Carlo results for the principal Hugoniot of deuterium together with an accurate study of the initial reference state of shock wave experiments. We discuss the influence of nuclear quantum effects, thermal electronic excitations, and the convergence of the energy potential surface by wave function optimization ...
arxiv +1 more source
Metropolis Methods for Quantum Monte Carlo Simulations [PDF]
pgs. 85-98 in The Monte Carlo Method in the Physical Sciences, ed.
J. E. Gubernatis, AIP Conference Proceedings, Vol 690, 2003., 2003 Since its first description fifty years ago, the Metropolis Monte Carlo method has been used in a variety of different ways for the simulation of continuum quantum many-body systems. This paper will consider some of the generalizations of the Metropolis algorithm employed in quantum Monte Carlo: Variational Monte Carlo, dynamical methods for projector ...
arxiv +1 more source
Transition matrix Monte Carlo method for quantum systems [PDF]
J. Phys. Soc. Jpn. 73, 7 (2004)., 2003 We propose an efficient method for Monte Carlo simulation of quantum lattice models. Unlike most other quantum Monte Carlo methods, a single run of the proposed method yields the free energy and the entropy with high precision for the whole range of temperature.
arxiv +1 more source
Twin neural network regression
Applied AI Letters, Volume 3, Issue 4, December 2022., 2022 We propose to reformulate a regression problem into predicting differences between target values. This allows for leveraging consistency conditions which can be used as uncertainty estimates and enable the production of an ensemble of predictions while training only a single neural network.
Sebastian Johann Wetzel +3 more
wiley +1 more source
Antithetic Riemannian Manifold And Quantum-Inspired Hamiltonian Monte Carlo [PDF]
arXiv, 2021 Markov Chain Monte Carlo inference of target posterior distributions in machine learning is predominately conducted via Hamiltonian Monte Carlo and its variants. This is due to Hamiltonian Monte Carlo based samplers ability to suppress random-walk behaviour.
arxiv
A deterministic alternative to the full configuration interaction quantum Monte Carlo method. [PDF]
Journal of Chemical Physics, 2016 Development of exponentially scaling methods has seen great progress in tackling larger systems than previously thought possible. One such technique, full configuration interaction quantum Monte Carlo, is a useful algorithm that allows exact ...
N. Tubman +4 more
semanticscholar +1 more source
Angewandte Chemie, Volume 135, Issue 3, January 16, 2023., 2023 An activated carbon catalyst having weak acid sites hydrolyzes chitin to chitin‐oligosaccharides selectively in the presence of mechanical milling. Our system preferentially cleaves large molecules over small oligomers, thus maximizing the selectivity and yield of chitin‐oligosaccharides.
Hirokazu Kobayashi +4 more
wiley +2 more sources
Path Integral Quantum Monte Carlo Method for Light Nuclei [PDF]
arXiv, 2022 I describe the first continuous space nuclear path integral quantum Monte Carlo method, and calculate the ground state properties of light nuclei including Deuteron, Triton, Helium-3 and Helium-4, using both local chiral interaction up to next-to-next-to-leading-order and the Argonne $v_6'$ interaction. Compared with diffusion based quantum Monte Carlo
arxiv
Quantum Monte Carlo applied to solids [PDF]
Physical Review B, 2013 We apply diffusion quantum Monte Carlo (DMC) to a broad set of solids, benchmarking the method by comparing bulk structural properties (equilibrium volume and bulk modulus) to experiment and DFT based theories. The test set includes materials with many different types of binding including ionic, metallic, covalent and van der Waals.
Luke Shulenburger, Thomas R. Mattsson
openaire +3 more sources