Higher-order finite-difference pseudopotential method: An application to diatomic molecules
about
sameAs
Multielectron effects in high harmonic generation in N2 and benzene: simulation using a non-adiabatic quantum molecular dynamics approach for laser-molecule interactions.Photoisomerization of azobenzene from first-principles constrained density-functional calculations.Computation of the free energy change associated with one-electron reduction of coenzyme immersed in water: a novel approach within the framework of the quantum mechanical/molecular mechanical method combined with the theory of energy representation1,3,5-trinitro-1,3,5-triazine decomposition and chemisorption on Al(111) surface: first-principles molecular dynamics study.A novel quantum mechanical/molecular mechanical approach to the free energy calculation for isomerization of glycine in aqueous solution.Chebyshev polynomial filtered subspace iteration in the discontinuous Galerkin method for large-scale electronic structure calculations.Extended screened exchange functional derived from transcorrelated density functional theory.Self-energy matrices for electron transport calculations within the real-space finite-difference formalism.Investigation of the dominant hydration structures among the ionic species in aqueous solution: novel quantum mechanics/molecular mechanics simulations combined with the theory of energy representation.Development of theoretical approach for describing electronic properties of hetero-interface systems under applied bias voltage.Fundamental gaps with approximate density functionals: the derivative discontinuity revealed from ensemble considerations.Efficient solution of Poisson's equation using discrete variable representation basis sets for Car-Parrinello ab initio molecular dynamics simulations with cluster boundary conditions.Control of optical response of a supported cluster on different dielectric substrates.Asymptotic behavior and interpretation of virtual states: The effects of confinement and of basis sets.First-principles calculation method for electron transport based on the grid Lippmann-Schwinger equation.Numerical solver for first-principles transport calculation based on real-space finite-difference method.An auxilliary grid method for the calculation of electrostatic terms in density functional theory on a real-space grid.Fock-exchange for periodic structures in the real-space formalism and the KLI approximation.Theoretical approach for optical response in electrochemical systems: application to electrode potential dependence of surface-enhanced Raman scattering.Novel quantum mechanical/molecular mechanical method combined with the theory of energy representation: free energy calculation for the Beckmann rearrangement promoted by proton transfers in the supercritical water.Computation of the free energy due to electron density fluctuation of a solute in solution: a QM/MM method with perturbation approach combined with a theory of solutions.Evolution of magnetism in iron from the atom to the bulk.An application of the novel quantum mechanical/molecular mechanical method combined with the theory of energy representation: An ionic dissociation of a water molecule in the supercritical water.Time-saving first-principles calculation method for electron transport between jellium electrodes.A quantum chemical approach to the free energy calculations in condensed systems: the QM/MM method combined with the theory of energy representation.Numerical integration of exchange-correlation energies and potentials using transformed sparse grids.Parallel self-consistent-field calculations via Chebyshev-filtered subspace acceleration.Electric field effects on the electronic properties of the silicene-amine interface.Real-space finite-difference calculation method of generalized Bloch wave functions and complex band structures with reduced computational cost.Linear scaling computation of the Fock matrixBenchmark ofGWmethods for azabenzenesSIESTA: A Linear-Scaling Method for Density Functional CalculationsReal-space grid implementation of the projector augmented wave methodA divide and conquer real space finite-element Hartree–Fock methodCoordinate space translation technique for simulation of electronic process in the ion–atom collision
P2860
Q34275937-C1B688C6-75BD-4EAC-A8C7-059D43D5796AQ46036735-0D317397-8C80-4832-BF86-1D335A9DBEB7Q46221411-CC491AC2-8EF9-4ED6-959B-6BE9433BCD60Q46762913-9D5A47CC-97E4-412D-9A68-8CA0E08DB952Q46879048-6C80AA55-C6C4-49F0-9197-144A070EE746Q46897938-9F357B83-48D5-4199-A3B4-98620C14682AQ47685664-2673AEE3-257B-4E0E-8496-07A21059B009Q47883960-E168750F-72E7-4251-8509-8CEB66F4F552Q47906289-C98B7B65-71C1-4C66-B0B6-5BB92FB59D75Q48046089-F35BB8AC-0491-4431-96C8-11B128E9FBA0Q48863624-F49D986D-C2E8-4F3E-8AD4-D81264B9AA42Q50078804-7EB204BB-901D-4683-A93A-DA3401226519Q50213358-620E0D49-C109-42D7-AA99-D442D400A8A4Q50701276-15394572-7373-4216-9B76-28FE6FB62CB7Q50792664-CC166904-35A6-4629-B761-85BE1F5EEC10Q50883118-1387D457-DA7D-4E4F-98A3-41220DC62423Q50890915-7CD63863-1E74-4EA5-BF99-A2E3E1E4539CQ50905958-1C5CE579-5BC5-46C6-8B2F-22EFD8CD3DBEQ51030430-28766BE3-CD32-484B-974D-25AB50151850Q51053800-5B7117BA-6910-4199-8989-F8E9298B5E2FQ51095591-46079BCB-FFFF-4552-9B90-58BE5E708F8AQ51095752-772106F2-B8FB-4EF9-B0E5-38B63FEF0271Q51534639-E7D0F337-651C-4109-A639-93E277C08C54Q51614288-9D62FF7F-5E38-4C4E-8B55-05BB8FAA9316Q51626544-6C19675A-C2B3-4F92-957F-F8F245A5279CQ51875413-6C711BCA-7842-426C-8A7D-A67B545EF75CQ51923305-D0D09A83-A9FF-4819-A474-8596387C0B1FQ53207505-9E0DFAFC-E6BC-4BF7-BCD7-106CDF965EFFQ53473710-D8B4830A-0996-43FC-8BCB-29C8CA79E4B3Q56776325-1D3C85C0-524A-49B5-B8B6-EB3AC41A6FB8Q57394877-7969CC5D-ECF1-4BD8-84BB-2473C9CD8B63Q57618935-859826EC-0BB0-4ABD-A847-77D0B9A4A2E1Q57640847-4338E5A3-ADE2-4063-958F-D42A5B5CC5AFQ57742265-93AC10FF-36E5-4AD5-A14A-E60281F143C9Q57942411-5BD33120-47E1-49A9-81D6-C11BBECA44F6
P2860
Higher-order finite-difference pseudopotential method: An application to diatomic molecules
description
1994 nî lūn-bûn
@nan
1994 թուականի Հոկտեմբերին հրատարակուած գիտական յօդուած
@hyw
1994 թվականի հոտեմբերին հրատարակված գիտական հոդված
@hy
1994年の論文
@ja
1994年論文
@yue
1994年論文
@zh-hant
1994年論文
@zh-hk
1994年論文
@zh-mo
1994年論文
@zh-tw
1994年论文
@wuu
name
Higher-order finite-difference ...... lication to diatomic molecules
@ast
Higher-order finite-difference ...... lication to diatomic molecules
@en
Higher-order finite-difference ...... lication to diatomic molecules
@en-gb
type
label
Higher-order finite-difference ...... lication to diatomic molecules
@ast
Higher-order finite-difference ...... lication to diatomic molecules
@en
Higher-order finite-difference ...... lication to diatomic molecules
@en-gb
prefLabel
Higher-order finite-difference ...... lication to diatomic molecules
@ast
Higher-order finite-difference ...... lication to diatomic molecules
@en
Higher-order finite-difference ...... lication to diatomic molecules
@en-gb
P2093
P2860
P1433
P1476
Higher-order finite-difference ...... lication to diatomic molecules
@en
P2093
Chelikowsky JR
Troullier N
P2860
P304
11355-11364
P356
10.1103/PHYSREVB.50.11355
P407
P50
P577
1994-10-01T00:00:00Z