Results 111 to 120 of about 926,631 (217)

Quantum Monte Carlo for minimum energy structures [PDF]

, 2010
We present an efficient method to find minimum energy structures using energy estimates from accurate quantum Monte Carlo calculations. This method involves a stochastic process formed from the stochastic energy estimates from Monte Carlo that can be averaged to find precise structural minima while using inexpensive calculations with moderate ...
arxiv   +1 more source

Ab initio quantum Monte Carlo simulations of the uniform electron gas without fixed nodes: The unpolarized case [PDF]

, 2016
In a recent publication [S. Groth et al., Phys. Rev. B 93, 085102 (2016)], we have shown that the combination of two complementary quantum Monte Carlo approaches, namely configuration path integral Monte Carlo [T. Schoof et al., Phys. Rev. Lett.
T. Dornheim, S. Groth, T. Schoof, Connor T. Hann, Connor T. Hann, M. Bonitz   +5 more
semanticscholar   +1 more source

Traps, Tail States and Their Consequences on the Open‐circuit Voltage in Organic Solar Cells

Advanced Energy Materials, EarlyView.
It is found that the light‐intensity dependent low‐temperature roll‐off of open‐circuit voltage in organic solar cells is explained by the intrinsic disorder in these devices, which can be either described by the full Gaussian density of states or approximated by a two‐level system, which allows for a more intuitive interpretation.
Tobias Krebs, Clemens Göhler, Martijn Kemerink   +2 more
wiley   +1 more source

Brown fat detection by infrared thermography—An invaluable research methodology with noteworthy uncertainties confirmed by a mathematical proof

Endocrinology, Diabetes &Metabolism, Volume 6, Issue 1, January 2023., 2023
Infrared detection by thermal camera obeys Stefan's law of radiative heat transfer. This associated uncertainty in detection is estimated by the formula of propagation of error. Abstract Brown adipose tissue (BAT) represents a pivotal scientific renaissance worthy as a strategy for obesity and diabetes since its re‐discovery in adults over a decade ago.
Melvin K. S. Leow
wiley   +1 more source

Determining Exciton Diffusion Length in Organic Semiconductors: Unifying Macro‐ and Microscopic Perspectives

Advanced Energy Materials, EarlyView.
Exciton diffusion length in organic semiconductor films is determined from encounter/annihilation rates. Non‐normalized exciton densities and proper intrinsic lifetime reference avoid over‐parametrization of the fits. Monte Carlo Simulation of individual molecule‐to‐molecule hops reproduce these results (②) when matching lattice constant and hoping ...
Wenchao Yang, Catherine S. Pursglove De Castro, Safakath Karuthedath, Yuliar Firdaus, Nisreen Alshehri, Si Chen, Diego Rosas Villalva, Christopher E. Petoukhoff, Amr Dahman, Derya Baran, Thomas D. Anthopoulos, Frédéric Laquai, Julien Gorenflot   +12 more
wiley   +1 more source

Layer‐by‐Layer Processed Pseudo‐Bilayer Heterojunctions Advance the Performance of Organic Solar Cells

Advanced Energy Materials, EarlyView.
Layer‐by‐layer processed pseudo‐bilayer heterojunctions offer flexible processing strategies, optimized morphology, enhanced efficiency and stability, and scaling potential for organic solar cells. Abstract Recent progress in organic (semiconductor) solar cells (OSCs) has led to power conversion efficiencies (PCEs) reaching 20%, with predictions that ...
Donghui Li, Austin M. Kay, Drew B. Riley, Oskar J. Sandberg, Ardalan Armin, Paul Meredith   +5 more
wiley   +1 more source

Quantum Monte Carlo Simulations and High-Field Magnetization Studies of Antiferromagnetic Interactions in a Giant Hetero-Spin Ring.

Angewandte Chemie, 2017
Chromium lanthanide heterometallic wheel complexes {Cr8 Ln8 } (Ln=Gd, Dy and Y) with alternating metal centres are presented. Quantum Monte Carlo simulations reveal antiferromagnetic exchange-coupling constants with an average of 2.1 K within the {Cr8 ...
L. Qin, J. Singleton, Weipeng Chen, H. Nojiri, L. Engelhardt, R. Winpenny, Yan‐Zhen Zheng   +6 more
semanticscholar   +1 more source

Monte Carlo Methods in Quantum Field Theory [PDF]

arXiv, 2007
In these lecture notes some applications of Monte Carlo integration methods in Quantum Field Theory - in particular in Quantum Chromodynamics - are introduced and discussed.
arxiv  

Dynamic site‐interconversion reduces the induction period of methanol‐to‐olefin conversion

AIChE Journal, EarlyView.
Abstract Reaction–diffusion coupling across the catalyst pore, grain, pellet, and reactor bed has been studied using a particle‐resolved transient microkinetic model applied to temperature‐programmed desorption and step‐response studies of methanol and dimethyl ether conversion over ZSM‐5 catalysts, respectively.
Toyin Omojola
wiley   +1 more source

Fixed-phase approximation and Diffusion Quantum Monte Carlo [PDF]

arXiv, 2018
We present a simple approach to the fixed phase method in Quantum Monte Carlo. This applies to electrons in molecules and electron gas and is straightforwardly extended to the Schr\"odinger equation with magnetic field.
arxiv