Recent new developments of steady-state and time-dependent density functional theories for the treatment of structure and dynamics of many-electron atomic, molecular, and quantum dot systems

Standard

Recent new developments of steady-state and time-dependent density functional theories for the treatment of structure and dynamics of many-electron atomic, molecular, and quantum dot systems. / Chu, Shih I.; Tong, Xiao Min; Chu, Xi; Telnov, Dmitry.

In: Journal of the Chinese Chemical Society, Vol. 46, No. 3, 01.01.1999, p. 361-374.

Research output: Contribution to journal › Article › peer-review

BibTeX

@article{0836da6810ff4f618462b5377d0a250d,

title = "Recent new developments of steady-state and time-dependent density functional theories for the treatment of structure and dynamics of many-electron atomic, molecular, and quantum dot systems",

abstract = "We present a short account of recent new developments of density-functional theory (DFT) for accurate and efficient treatments of the electronic structure and quantum dynamics of many-electron systems. The conventional DFT calculations contain spurious self-interaction energy and improper long-range potential, preventing reliable description of the excited and resonance states. We present a new DFT with optimized effective potential (OEP) and self-interaction-correction (SIC) to overcome some of the major difficulties encountered in conventional DFT treatments using explicit energy functionals. The OEP-SIC formalism uses only orbital-independent single-particle local potentials and is self-interaction free, providing a theoretical framework for accurate description of the excited-state properties and quantum dynamics. Several applications of the new procedure are presented, including: (a) the first successful DFT treatment of the atomic autoionizing resonances, (b) a relativistic extension of the OEP-SIC formalism for the calculation of the atomic structure with results in good agreement with the experimental data across the periodic table (Z = 2-106), (c) electronic structure calculation of the ionization properties of molecules, and (d) the delicated {"}shell-filling{"} electronic structure in quantum dots. Finally we present also new formulations of time-dependent DFT for nonperturbative treatment of atomic and molecular multiphoton and nonlinear optical processes in intense and superintense laser fields. Both the time-independent Floquet approach and the time-dependent OEP-SIC technique are introduced. Application of the time-dependent DFT/OEP-SIC procedure to the study of multiple high-order harmonic generation processes in intense ultrashort pulsed laser fields is discussed in detail.",

keywords = "Density functional theory, Floquet theory, High harmonic generation, Multiphoton processes, Strong-field atomic and molecular physics",

author = "Chu, {Shih I.} and Tong, {Xiao Min} and Xi Chu and Dmitry Telnov",

year = "1999",

month = jan,

day = "1",

doi = "10.1002/jccs.199900052",

language = "English",

volume = "46",

pages = "361--374",

journal = "Journal of the Chinese Chemical Society",

issn = "0009-4536",

publisher = "Wiley-Blackwell",

number = "3",

}

RIS

TY - JOUR

T1 - Recent new developments of steady-state and time-dependent density functional theories for the treatment of structure and dynamics of many-electron atomic, molecular, and quantum dot systems

AU - Chu, Shih I.

AU - Tong, Xiao Min

AU - Chu, Xi

AU - Telnov, Dmitry

PY - 1999/1/1

Y1 - 1999/1/1

N2 - We present a short account of recent new developments of density-functional theory (DFT) for accurate and efficient treatments of the electronic structure and quantum dynamics of many-electron systems. The conventional DFT calculations contain spurious self-interaction energy and improper long-range potential, preventing reliable description of the excited and resonance states. We present a new DFT with optimized effective potential (OEP) and self-interaction-correction (SIC) to overcome some of the major difficulties encountered in conventional DFT treatments using explicit energy functionals. The OEP-SIC formalism uses only orbital-independent single-particle local potentials and is self-interaction free, providing a theoretical framework for accurate description of the excited-state properties and quantum dynamics. Several applications of the new procedure are presented, including: (a) the first successful DFT treatment of the atomic autoionizing resonances, (b) a relativistic extension of the OEP-SIC formalism for the calculation of the atomic structure with results in good agreement with the experimental data across the periodic table (Z = 2-106), (c) electronic structure calculation of the ionization properties of molecules, and (d) the delicated "shell-filling" electronic structure in quantum dots. Finally we present also new formulations of time-dependent DFT for nonperturbative treatment of atomic and molecular multiphoton and nonlinear optical processes in intense and superintense laser fields. Both the time-independent Floquet approach and the time-dependent OEP-SIC technique are introduced. Application of the time-dependent DFT/OEP-SIC procedure to the study of multiple high-order harmonic generation processes in intense ultrashort pulsed laser fields is discussed in detail.

AB - We present a short account of recent new developments of density-functional theory (DFT) for accurate and efficient treatments of the electronic structure and quantum dynamics of many-electron systems. The conventional DFT calculations contain spurious self-interaction energy and improper long-range potential, preventing reliable description of the excited and resonance states. We present a new DFT with optimized effective potential (OEP) and self-interaction-correction (SIC) to overcome some of the major difficulties encountered in conventional DFT treatments using explicit energy functionals. The OEP-SIC formalism uses only orbital-independent single-particle local potentials and is self-interaction free, providing a theoretical framework for accurate description of the excited-state properties and quantum dynamics. Several applications of the new procedure are presented, including: (a) the first successful DFT treatment of the atomic autoionizing resonances, (b) a relativistic extension of the OEP-SIC formalism for the calculation of the atomic structure with results in good agreement with the experimental data across the periodic table (Z = 2-106), (c) electronic structure calculation of the ionization properties of molecules, and (d) the delicated "shell-filling" electronic structure in quantum dots. Finally we present also new formulations of time-dependent DFT for nonperturbative treatment of atomic and molecular multiphoton and nonlinear optical processes in intense and superintense laser fields. Both the time-independent Floquet approach and the time-dependent OEP-SIC technique are introduced. Application of the time-dependent DFT/OEP-SIC procedure to the study of multiple high-order harmonic generation processes in intense ultrashort pulsed laser fields is discussed in detail.

KW - Density functional theory

KW - Floquet theory

KW - High harmonic generation

KW - Multiphoton processes

KW - Strong-field atomic and molecular physics

UR - http://www.scopus.com/inward/record.url?scp=18844439441&partnerID=8YFLogxK

U2 - 10.1002/jccs.199900052

DO - 10.1002/jccs.199900052

M3 - Article

AN - SCOPUS:18844439441

VL - 46

SP - 361

EP - 374

JO - Journal of the Chinese Chemical Society

JF - Journal of the Chinese Chemical Society

SN - 0009-4536

IS - 3

ER -

ID: 28840636