Results 51 to 60 of about 1,008,154 (91)

Harmonium as a laboratory for mathematical chemistry

, 2011
Thanks to an algebraic duality property of reduced states, the Schmidt best approximation theorems have important corollaries in the rigorous theory of two-electron moleculae.
Ebrahimi-Fard, Kurusch, Gracia-Bondia, Jose M.   +1 more
core   +2 more sources

Interpolated wave functions for nonadiabatic simulations with the fixed-node quantum Monte Carlo method

, 2016
Simulating nonadiabatic effects with many-body wave function approaches is an open field with many challenges. Recent interest has been driven by new algorithmic developments and improved theoretical understanding of properties unique to electron-ion ...
Anderson J. B., Bouvrie P., Brorsen K. R., Campbell E. K., Cederbaum L. S., Cederbaum L. S., Ceperley D., Chaban G., Chakraborty A., Chakraborty A., Chen B., Dunning T. H., Esler K. P., Feller D., Foulkes W. M. C., Grossman J. C., Hammond B. L., Kato T., Kim J., Kreibich T., Kreibich T., Kylanpaa I., Kylanpaa I., Kylanpaa I., Levine B. G., Ma A., Min S. K., Mitroy J., Natoli V., Natoli V., Needs R. J., Needs R. J., Ospadov E., Pauncz R., Rothstein S. M., Saitta A. M., Schmidt M. W., Sirjoosingh A., Sirjoosingh A., Sirjoosingh A., Sirjoosingh A., Snow T. P., Swalina C., Szabo A., Tubman N. M., Tubman N. M., Tubman N. M., Webb S. P., Widmark P.-O., Worth G. A., Yang Y.   +50 more
core   +1 more source

Structure and bonding of second-row hydrides [PDF]

arXiv, 2014
The atomic orbitals, hybridization and chemical bonding of the most common hydrides of boron, carbon, nitrogen and oxygen are described. This can be very instructive for beginning students in chemistry and chemical physics.
arxiv  

The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up

, 2018
Building on the success of Quantum Monte Carlo techniques such as diffusion Monte Carlo, alternative stochastic approaches to solve electronic structure problems have emerged over the last decade.
Blunt, Nick S., Choi, Seonghoon, Di Remigio, Roberto, Etrych, Jiri, Filip, Maria-Andreea, Foulkes, W. M. C., Franklin, Ruth S. T., Handley, Will J., Malone, Fionn D., Neufeld, Verena A., Rogers, Thomas W., Scott, Charles J. C., Shepherd, James J., Spencer, James S., Thom, Alex J. W., Vigor, William A., Weston, Joseph, Xu, RuQing   +17 more
core   +1 more source

Highlighting mathematical and physico-chemical concepts which can generate epistemological obstacles in biology courses: A case study of ecology

SHS Web of Conferences
Many biology content areas require physics, mathematics and chemistry, for example ecology, genetics, biochemistry and many other biology subject areas need mathematical algorithms and statistics.
N. Zghida, Mhamed Ben Ouahi, Hamid Saufi, Soukaina Chaer Najib, Mouad Chat   +4 more
semanticscholar   +1 more source

Impossibility of a perpetuum mobile based on the nano-confinement effect on chemical equilibrium [PDF]

arXiv, 2010
Impossibility of a perpetuum mobile based on the nano-confinement effect on chemical equilibrium is considered.
arxiv  

Linked coupled cluster Monte Carlo. [PDF]

, 2016
We consider a new formulation of the stochastic coupled cluster method in terms of the similarity transformed Hamiltonian. We show that improvement in the granularity with which the wavefunction is represented results in a reduction in the critical ...
Franklin, RST, Spencer, JS, Thom, AJW, Zoccante, A   +3 more
core  

Phytoplankton Composition and Factors of Physics – Chemical Water Depth on Water Lake Tondano

, 2016
Research on phytoplankton composition and physico-chemical factors of the Central part of Tondano waters was done by taking water samples from the depths of 5 M, 10 M and 20 M, respectively.
A. Wiyono, J. F. Tamanampo, Gaspar D. Manu   +2 more
semanticscholar   +1 more source

When a covalent bond is broken? [PDF]

arXiv, 2011
The current contribution suggests the application of the effectively-unpaired-electron concept to describe stretching and breaking of chemical bonds quantitatively.
arxiv  

Molecular-Atomic Transition in the Deuterium Hugoniot with Coupled Electron Ion Monte Carlo

, 2014
We have performed accurate simulations of the Deuterium Hugoniot using Coupled Electron Ion Monte Carlo (CEIMC). Using highly accurate quantum Monte Carlo methods for the electrons, we study the region of maximum compression along the principal Hugoniot,
Ceperley, David M., Holzmann, Markus, Liberatore, Elisa, Pierleoni, Carlo, Tubman, Norm M.   +4 more
core   +1 more source