Effect of dot size on exciton binding energy and electron–hole recombination probability in CdSe quantum dots
JM Elward, A Chakraborty - Journal of chemical theory and …, 2013 - ACS Publications
Exciton binding energy and electron–hole recombination probability are presented as two
important metrics for investigating effect of dot size on electron–hole interaction in CdSe …
important metrics for investigating effect of dot size on electron–hole interaction in CdSe …
Development of the multicomponent coupled-cluster theory for investigation of multiexcitonic interactions
Multicomponent systems are defined as chemical systems that require a quantum
mechanical description of two or more different types of particles. Non-Born–Oppenheimer …
mechanical description of two or more different types of particles. Non-Born–Oppenheimer …
Benchmark calculations on the lowest-energy singlet, triplet, and quintet states of the four-electron harmonium atom
J Cioslowski, K Strasburger, E Matito - The Journal of Chemical …, 2014 - pubs.aip.org
For a wide range of confinement strengths ω, explicitly-correlated calculations afford
approximate energies E (ω) of the ground and low-lying excited states of the four-electron …
approximate energies E (ω) of the ground and low-lying excited states of the four-electron …
Calculation of electron-hole recombination probability using explicitly correlated Hartree-Fock method
JM Elward, B Thallinger, A Chakraborty - The Journal of Chemical …, 2012 - pubs.aip.org
The electron-hole explicitly correlated Hartree-Fock method (eh-XCHF) is presented as a
general strategy for investigation of electron-hole correlation and computation of electron …
general strategy for investigation of electron-hole correlation and computation of electron …
Simple correlated wave-function for excitons in 0D, quasi-1D and quasi-2D quantum dots
J Planelles - Theoretical Chemistry Accounts, 2017 - Springer
We propose correlated yet extremely simple single-parameter-dependent wave-function
with a Slater-type correlation factor, to describe excitons in 0D, quasi-1D and quasi-2D …
with a Slater-type correlation factor, to describe excitons in 0D, quasi-1D and quasi-2D …
Investigation of many-body correlation in biexcitonic systems using electron–hole multicomponent coupled-cluster theory
BH Ellis, A Chakraborty - The Journal of Physical Chemistry C, 2017 - ACS Publications
Generation of biexcitons in semiconductor nanoparticles has important technological
applications in designing efficient light-harvesting materials. Like excitons, the attractive …
applications in designing efficient light-harvesting materials. Like excitons, the attractive …
Solitonic natural orbitals
J Cioslowski - The Journal of Chemical Physics, 2018 - pubs.aip.org
The dependence of the natural amplitudes of the harmonium atom in its ground state on the
confinement strength ω is thoroughly investigated. A combination of rigorous analysis and …
confinement strength ω is thoroughly investigated. A combination of rigorous analysis and …
Quantifying errors of electron-proton/muon correlation functionals through the Kohn-Sham inversion of a two-component model system
The multicomponent density functional theory is faced with the challenge of capturing
various types of inter-and intraparticle exchange-correlation effects beyond those introduced …
various types of inter-and intraparticle exchange-correlation effects beyond those introduced …
Reverse engineering in quantum chemistry: How to reveal the fifth‐order off‐diagonal cusp in the one‐electron reduced density matrix without actually calculating it
J Cioslowski - International Journal of Quantum Chemistry, 2022 - Wiley Online Library
Three approaches to revealing the presence of the fifth‐order off‐diagonal cusp in the one‐
electron reduced density matrix (the 1‐matrix) are discussed. The simplest of them is based …
electron reduced density matrix (the 1‐matrix) are discussed. The simplest of them is based …
Few electron systems confined in Gaussian potential wells and connection to Hooke atoms
X Telleria‐Allika, JM Mercero… - … Journal of Quantum …, 2023 - Wiley Online Library
In this work, we have computed and implemented one‐body integrals concerning Gaussian
confinement potentials over Gaussian basis functions. Then, we have set an equivalence …
confinement potentials over Gaussian basis functions. Then, we have set an equivalence …