A computationally efficient exact pseudopotential method. I. Analytic reformulation of the Phillips-Kleinman theory.

A computationally efficient exact pseudopotential method. I. Analytic reformulation of the Phillips-Kleinman theory.

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http://www.wikidata.org/entity/Q46193573
First principles multielectron mixed quantum/classical simulations in the condensed phase. II. The charge-transfer-to-solvent states of sodium anions in liquid tetrahydrofuran.Going beyond the frozen core approximation: development of coordinate-dependent pseudopotentials and application to Na2(+).Response to "Comment on 'Going beyond the frozen core approximation: development of coordinate-dependent pseudopotentials and application to Na2(+)'" [J. Chem. Phys. 139, 147101 (2013)].The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.A computationally efficient exact pseudopotential method. II. Application to the molecular pseudopotential of an excess electron interacting with tetrahydrofuran (THF).Moving solvated electrons with light: nonadiabatic mixed quantum/classical molecular dynamics simulations of the relocalization of photoexcited solvated electrons in tetrahydrofuran (THF).A new electron-methanol molecule pseudopotential and its application for the solvated electron in methanol.First principles multielectron mixed quantum/classical simulations in the condensed phase. I. An efficient Fourier-grid method for solving the many-electron problem.The static-exchange electron-water pseudopotential, in conjunction with a polarizable water model: a new Hamiltonian for hydrated-electron simulations.Comment on "Does the hydrated electron occupy a cavity?".
P2860

A computationally efficient exact pseudopotential method. I. Analytic reformulation of the Phillips-Kleinman theory.

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http://www.wikidata.org/entity/Q46193573
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A computationally efficient ex ...... the Phillips-Kleinman theory.
@en
A computationally efficient ex ...... the Phillips-Kleinman theory.
@nl
type
label
A computationally efficient ex ...... the Phillips-Kleinman theory.
@en
A computationally efficient ex ...... the Phillips-Kleinman theory.
@nl
prefLabel
A computationally efficient ex ...... the Phillips-Kleinman theory.
@en
A computationally efficient ex ...... the Phillips-Kleinman theory.
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P5875
P698
P356
P1433
P1476
A computationally efficient ex ...... f the Phillips-Kleinman theory
@en
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P5875
P698