Results 21 to 30 of about 71,384 (267)

Ab initio solution of the many-electron Schrödinger equation with deep neural networks

Physical Review Research, 2020
Given access to accurate solutions of the many-electron Schrödinger equation, nearly all chemistry could be derived from first principles. Exact wave functions of interesting chemical systems are out of reach because they are NP-hard to compute in ...
David Pfau, James S. Spencer, Alexander G. D. G. Matthews, W. M. C. Foulkes   +3 more
doaj   +1 more source

Heterogeneous relational message passing networks for molecular dynamics simulations

npj Computational Materials, 2022
With many frameworks based on message passing neural networks proposed to predict molecular and bulk properties, machine learning methods have tremendously shifted the paradigms of computational sciences underpinning physics, material science, chemistry,
Zun Wang, Chong Wang, Sibo Zhao, Yong Xu, Shaogang Hao, Chang Yu Hsieh, Bing-Lin Gu, Wenhui Duan   +7 more
doaj   +1 more source

Searching for the Best Values of NMR Shielding and Spin-Spin Coupling Parameters: CH_4-nF_n Series of Molecules as the Example

Molecules, 2023
Attempts at the theoretical interpretation of NMR spectra have a very long and fascinating history. Present quantum chemical calculations of shielding and indirect spin-spin couplings permit modeling NMR spectra when small, isolated molecules are studied.
Karol Jackowski, Mateusz A. Słowiński
doaj   +1 more source

Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics [PDF]

, 2014
FeS clusters are a universal biological motif. They carry out electron transfer, redox chemistry, and even oxygen sensing, in diverse processes including nitrogen fixation, respiration, and photosynthesis. The low-lying electronic states are key to their
Chan, Garnet Kin-Lic, Neese, Frank, Sharma, Sandeep, Sivalingam, Kantharuban   +3 more
core   +2 more sources

Charge distribution functions for characterization of complex systems

Хімія, фізика та технологія поверхні, 2021
A set of characteristics calculated within the scope of quantum chemistry methods may be assigned to local ones changing from atom to atom in complex systems. Simple averaging of the related values gives rather poor characteristics of the systems because
V. M. Gun’ko
doaj   +1 more source

A Benchmark Protocol for DFT Approaches and Data-Driven Models for Halide-Water Clusters

Molecules, 2022
Dissolved ions in aqueous media are ubiquitous in many physicochemical processes, with a direct impact on research fields, such as chemistry, climate, biology, and industry.
Raúl Rodríguez-Segundo, Daniel J. Arismendi-Arrieta, Rita Prosmiti   +2 more
doaj   +1 more source

Ab-Initio Calculation of Molecular Aggregation Effects: a Coumarin-343 Case Study [PDF]

, 2013
We present time-dependent density functional theory (TDDFT) calculations for single and dimerized Coumarin-343 molecules in order to investigate the quantum mechanical effects of chromophore aggregation in extended systems designed to function as a new ...
Agranovich V., Agranovich V. M., Blankenship R. E., Cao J., Cheng Y.-C., Clark T., Collini E., Cossi M., Curutchet C., Davydov A. S., Didraga C., Didraga C., Ditchfield R., Donghyun Lee, Dreuw A., Endo M., Engel G. S., Fink R. F., Fink R. F., Frisch M. J., Gross E., Hariharan P., Hehre W. J., Howard I. A., Hsu C.-P., Ivanic J., K. Birgitta Whaley, Kasha M., Klug A., Knoester J., Kowalski K., Krishnan R., Krueger B. P., Liu W., Loren Greenman, Löwdin P.-O., Ma Y.-Z., Madjet M. E., Madjet M. E., Miller R. A., Mohan Sarovar, Muh F., Mulliken R. S., Muñoz Losa A., Nam Y. S., Novoderezhkin V. I., Pan F., Perdew J. P., Perdew J. P., Peverati R., Peverati R., Piecuch P., Runge E., Sarovar M., Sarovar M., Schmidt M. W., Scholes G. D., Scholes G. D., Scholes G. D., Scholes G. D., Scholes G. D., Scholes G. D., Scholes G. D., Shao Y., Sinnokrot M. O., Stephens P. J., Tawada Y., van Amerongen H., Witus L. S., Wloch M., Zhao H. M., Zhao Y.   +71 more
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Computational Chemistry Column: Teaching ab initio Quantum Chemistry in a Networked Environment

CHIMIA, 1997
The World Wide Web (WWW, Web) has blossomed as an information distribution media in both the public and private sectors; the electronic-information technologies are also revolutionizing educational-program development and dissemination.
Peter Flükiger, George Vacek, Anouk Hilger, Hans Peter Lüthi   +3 more
doaj   +2 more sources

Introduction to the variational and diffusion Monte Carlo methods

, 2015
We provide a pedagogical introduction to the two main variants of real-space quantum Monte Carlo methods for electronic-structure calculations: variational Monte Carlo (VMC) and diffusion Monte Carlo (DMC).
Anderson, Anderson, Anderson, Assaraf, Assaraf, Assaraf, Assaraf, Assaraf, Austin, Badinski, Buonaura, Caffarel, Caflisch, Ceperley, Ceperley, Ceperley, Conroy, Foulkes, Gilks, Grimm, Hammond, Hastings, Kato, Klein, Kolorenč, Lee, López-Rios, McMillan, Melko, Metropolis, Moskowitz, Nightingale, Nightingale, Nightingale, Pack, Petruzielo, Press, Reynolds, Reynolds, Rothstein, Rothstein, Schautz, Schmidt, Sorella, Toulouse, Toulouse, Toulouse, Umrigar, Umrigar, Umrigar, Umrigar, Umrigar, Umrigar, Wolff   +53 more
core   +1 more source

Faster quantum chemistry simulation on fault-tolerant quantum computers

New Journal of Physics, 2012
Quantum computers can in principle simulate quantum physics exponentially faster than their classical counterparts, but some technical hurdles remain. We propose methods which substantially improve the performance of a particular form of simulation, ab ...
N Cody Jones, James D Whitfield, Peter L McMahon, Man-Hong Yung, Rodney Van Meter, Alán Aspuru-Guzik, Yoshihisa Yamamoto   +6 more
doaj   +1 more source