Solution of the Kohn–Sham equations for many-electron atoms confined by penetrable walls

Martínez-Sánchez, Michael-Adán; Rodriguez‐Bautista, Mariano; Vargas, Rubicelia; Garza, Jorge

doi:10.1007/s00214-016-1968-8

Cited by 30 publications

(48 citation statements)

References 49 publications

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“…Other kind of works have been done by Garza et al They also began with the study of confined atoms in a hard spherical cavity. However, they interpreted the results in terms of pressure by using the thermodynamic relation

P = - \frac{\partial E}{\partial V}

and they also derived an equation to calculate the Gibbs free energy.…”

Section: Introductionmentioning

confidence: 99%

Electronic structure of first and second row atoms under harmonic confinement

Robles‐Navarro

Fuentealba

Muñoz

et al. 2019

Int J of Quantum Chemistry

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Atoms under pressure undergo a number of modifications of their electronic structure. Good examples are the spontaneous ionization, stabilization of excited‐state configurations, and contraction of atomic‐shells. In this work, we study the effects of confinement with harmonic potentials on the electronic structure of atoms from H to Ne. Dynamic and static correlation is taken into account with coupled cluster with single and double excitations and CASSCF calculations. Because the strength of harmonic confinement cannot be translated into pressure, we envisioned a “calibration” method to transform confinement into pressure. We focused on the effect of confinement on: (a) changes of electron distribution and localization within the K and L shells, (b) confinement‐induced ionization pressure, (c) level crossing of electronic states, and (d) correlation energy. We found that contraction of valence and core‐shells are not negligible and that the use of standard pseudopotentials might be not adequate to study solids under extreme pressures. The critical pressure at which atoms ionize follows a periodic trend, and it ranges from 28 GPa for Li to 10.8 TPa for Ne. In Li and Be, pressure induces mixing of the ground state configuration with excited states. At high pressure, the ground states of Li and Be become a doublet and a triplet with configurations 1s22p and 1s22s2p, respectively, which could change the chemistry of Be. Finally, it is observed that atoms with fewer electrons correlation increases, but for atoms with more electrons, the increasing of kinetic energy dominates over electron correlation.

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P = - \frac{\partial E}{\partial V}

and they also derived an equation to calculate the Gibbs free energy.…”

Section: Introductionmentioning

confidence: 99%

Electronic structure of first and second row atoms under harmonic confinement

Robles‐Navarro

Fuentealba

Muñoz

et al. 2019

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

“…Thus, with these tools, number crunching codes can take advantage of heterogeneous architectures. Currently, some quantum chemistry codes use GPUs to accelerate the self‐consistent process involved in the solution of KS or HF methods . Furthermore, there are several efforts to increase the performance of post‐HF algorithms .…”

Section: Introductionmentioning

confidence: 99%

GPUs as boosters to analyze scalar and vector fields in quantum chemistry

Hernández‐Esparza

Vázquez‐Mayagoitia

Soriano-Agueda

et al. 2018

Int J of Quantum Chemistry

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The analysis of scalar and vector fields in quantum chemistry is an essential task for the computational chemistry community, where such quantities must be evaluated rapidly to perform a particular study. For example, the atoms in molecules approach proposed by Bader has become popular; however, this method demands significant computational resources to compute the involved tasks in short times. In this article, we discuss the importance of graphics processing units (GPU) to analyze electron density, and related fields, implementing several scalar, and vector fields within the graphics processing units for atoms and molecules (GPUAM) code developed by a group of the Universidad Autónoma Metropolitana in México City. With this application, the quantum chemistry community can perform demanding computational tasks on a desktop, where CPUs and GPUs are used to their maximum capabilities. The performance of GPUAM is tested in several systems and over different GPUs, where a GPU installed in a workstation converts it to a robust high‐performance computing system.

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“…[15][16][17][18][19] For this confinement, some atoms delocalize their electron density when the barrier height, associated to a constant potential, and R c are small. [20] The restrictions mentioned have been applied only in few cases for molecular systems. On this way, Goerecky and Byers-Brown related the kinetic energy of the system to the pressure exerted over an atom.…”

Section: Introductionmentioning

confidence: 99%

Electron Density Analysis for the H2+ System Confined by Hard Walls: The Chemical Bond Under Extreme Conditions

et al. 2019

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For the first time, the electron density of the H + 2 molecule is analyzed when this system is confined by spheroidal walls with an infinite potential. Typically, this system is studied to obtain information of the total energy and its components or to gain insight of some expected values when such a system is squeezed by this kind of confinement. However, this is the first report where the electron density and its derivatives, under the quantum theory of atoms in molecules (QTAIM), are analyzed to study the chemical bond involved with this molecule. This confinement induces an unexpected behavior of the chemical bond and gives an idea about atomic interactions under high pressures, where the QTAIM approach indicates that the chemical bond disappears. For strong confinements, there is a significant contribution of the electron kinetic energy and the nuclear-electron energy contribution can be neglected. Under this situation, the confined H + 2 system is another example where the notion of the topological atom given by the QTAIM is no longer suitable.

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Solution of the Kohn–Sham equations for many-electron atoms confined by penetrable walls

Cited by 30 publications

References 49 publications

Electronic structure of first and second row atoms under harmonic confinement

Electronic structure of first and second row atoms under harmonic confinement

GPUs as boosters to analyze scalar and vector fields in quantum chemistry

Electron Density Analysis for the H2+ System Confined by Hard Walls: The Chemical Bond Under Extreme Conditions

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