Ab initio molecular dynamics: Analytically continued energy functionals and insights into iterative solutions.
about
Cu metal embedded in oxidized matrix catalyst to promote CO2 activation and CO dimerization for electrochemical reduction of CO2.Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies.Ab initio molecular-dynamics study of liquid formamide.Evaluating Solvent Effects at the Aqueous/Pt(111) Interface.Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory.Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry.Self-consistent field theory based molecular dynamics with linear system-size scaling.Linear system-size scaling methods for electronic-structure calculations.Electronic-structure calculations and molecular-dynamics simulations with linear system-size scaling.Unconstrained minimization approach for electronic computations that scales linearly with system size.Orbital formulation for electronic-structure calculations with linear system-size scaling.Time-reversible ab initio molecular dynamics.Acceleration schemes for ab initio molecular-dynamics simulations and electronic-structure calculations.On the existence of the optimal order for wavefunction extrapolation in Born-Oppenheimer molecular dynamics.First principles molecular dynamics without self-consistent field optimization.Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization.High-performance bifunctional porous non-noble metal phosphide catalyst for overall water splitting.Low-temperature atomic dynamics of the Si(111)-7×7Statistical properties of the dense hydrogen plasma: Anabinitiomolecular dynamics investigation
P2860
Q33865626-2F83C54F-CFA2-4780-96D6-EC99A8BA6AB7Q38127565-31DCFAC7-3BCC-4A8E-AF99-69BA0D8C1111Q45033653-C8C827B4-4A1D-4F72-96B9-F297A6EC0D20Q46373106-01CAFCCA-3821-4F94-A63F-B0017C35DFC8Q46458247-139FCA4C-3ACB-4A62-B5BA-E2155C4C5170Q46633596-F08EA632-45ED-42D4-8286-E167EAB42675Q47175926-D6BDF122-4278-4155-BBBC-F9031402CAF8Q47361160-3BFDA087-0844-4092-8623-D580A99E286EQ47370792-170EC1E4-D3A9-4EF2-9243-3B0C4EFD556CQ47384891-A9529F5D-1351-4259-8DF2-C3008D2FB2D1Q47394941-B1821224-0919-4B34-983D-D9B31476E4ACQ50087738-1772A5F0-3D0E-4D53-8284-19C4E5817E58Q50115155-EDC1E648-5D0E-47D3-A5E6-5A907E964E5AQ50618027-D62CE639-24FB-4A13-840C-F17C35F36A15Q53613221-DDF90EF4-15E8-4064-9B30-F7F5F5FB8FBBQ54469896-5470C889-CAA3-479F-A306-D8E7D0ED4969Q55396521-1EE0A560-9CDB-4C19-845C-BB0B473A40C6Q57963668-EAE349E9-1970-49D5-BAD6-59886E1721B7Q57963669-EC8D6E8E-DDE4-4AAE-A98E-010CF6360360
P2860
Ab initio molecular dynamics: Analytically continued energy functionals and insights into iterative solutions.
description
1992 nî lūn-bûn
@nan
1992年の論文
@ja
1992年学术文章
@wuu
1992年学术文章
@zh
1992年学术文章
@zh-cn
1992年学术文章
@zh-hans
1992年学术文章
@zh-my
1992年学术文章
@zh-sg
1992年學術文章
@yue
1992年學術文章
@zh-hant
name
Ab initio molecular dynamics: ...... ghts into iterative solutions.
@en
Ab initio molecular dynamics: ...... ghts into iterative solutions.
@nl
type
label
Ab initio molecular dynamics: ...... ghts into iterative solutions.
@en
Ab initio molecular dynamics: ...... ghts into iterative solutions.
@nl
prefLabel
Ab initio molecular dynamics: ...... ghts into iterative solutions.
@en
Ab initio molecular dynamics: ...... ghts into iterative solutions.
@nl
P2860
P1476
Ab initio molecular dynamics: ...... ghts into iterative solutions.
@en
P2093
P2860
P304
P356
10.1103/PHYSREVLETT.69.1077
P407
P577
1992-08-01T00:00:00Z