Colloquium : Multiconfigurational time-dependent Hartree approaches for indistinguishable particles

In this Colloquium, the wavefunction-based Multiconfigurational Time-Dependent Hartree approaches to the dynamics of indistinguishable particles (MCTDH-F for Fermions and MCTDH-B for Bosons) are reviewed. MCTDH-B and MCTDH-F or, together, MCTDH-X are methods for describing correlated quantum systems of identical particles by solving the time-dependent Schrodinger equation from first principles. MCTDH-X is used to accurately model the dynamics of real-world quantum many-body systems in atomic, molecular, and optical physics. The key feature of these approaches is the time-dependence and optimization of the single-particle states employed for the construction of a many-body basis set, which yields nonlinear working equations. We briefly describe the historical developments that have lead to the formulation of the MCTDH-X methods and motivate the necessity for wavefunction-based approaches. We sketch the derivation of the unified MCTDH-F and MCTDH-B equations of motion for complete and also specific restricted configuration spaces. The strengths and limitations of the MCTDH-X approach are assessed via benchmarks against an exactly solvable model and via convergence checks. We highlight some applications to instructive and experimentally-realized quantum many-body systems: the dynamics of atoms in Bose-Einstein condensates in magneto-optical and optical traps and of electrons in atoms and molecules. We discuss the current development and frontiers in the field of MCTDH-X: theories and numerical methods for indistinguishable particles, for mixtures of multiple species of indistinguishable particles, the inclusion of nuclear motion for the nonadiabatic dynamics of atomic and molecular systems, the so-called multilayer generalizations to the MCTDH-F and MCTDH-B methods, and the time-dependent orbital-adaptive coupled cluster theory are discussed.

[1]  Michael Zwolak,et al.  Mixed-state dynamics in one-dimensional quantum lattice systems: a time-dependent superoperator renormalization algorithm. , 2004, Physical review letters.

[2]  Tsuyoshi Kato,et al.  Time-dependent multiconfiguration theory for electronic dynamics of molecules in an intense laser field , 2004 .

[3]  Daniel Kressner,et al.  A literature survey of low‐rank tensor approximation techniques , 2013, 1302.7121.

[4]  K. Yamanouchi,et al.  Decomposition of the configuration-interaction coefficients in the multiconfiguration time-dependent Hartree-Fock method. , 2016, The Journal of chemical physics.

[5]  Ofir E. Alon,et al.  Analysis of a Trapped Bose-Einstein Condensate in Terms of Position, Momentum, and Angular-Momentum Variance , 2019, Symmetry.

[6]  N. Moiseyev,et al.  Quantum theory of resonances: calculating energies, widths and cross-sections by complex scaling , 1998 .

[7]  Othmar Koch,et al.  Correlated multielectron systems in strong laser fields: A multiconfiguration time-dependent Hartree-Fock approach , 2005 .

[8]  Edwards,et al.  Numerical solution of the nonlinear Schrödinger equation for small samples of trapped neutral atoms. , 1995, Physical review. A, Atomic, molecular, and optical physics.

[9]  L. Madsen,et al.  Multispecies time-dependent restricted-active-space self-consistent-field theory for ultracold atomic and molecular gases , 2018, Journal of Physics B: Atomic, Molecular and Optical Physics.

[10]  P. Schuck,et al.  Condensate fragmentation in a new exactly solvable model for confined bosons. , 2000, Physical review letters.

[11]  L. Cederbaum,et al.  Time-dependent multi-orbital mean-field for fragmented Bose-Einstein condensates , 2006, cond-mat/0607490.

[12]  Lorenz S. Cederbaum,et al.  Multiconfigurational time-dependent Hartree method for bosons: Many-body dynamics of bosonic systems , 2007, cond-mat/0703237.

[13]  M. Kasevich,et al.  Single-shot simulations of dynamic quantum many-body systems , 2015, Nature Physics.

[14]  L. Nikolopoulos,et al.  Extracting generalized multiphoton ionization cross-sections from nonperturbative time-dependent calculations: An application in positronium , 2000 .

[15]  A. Scrinzi,et al.  Photo-electron momentum spectra from minimal volumes: the time-dependent surface flux method , 2011, 1109.4053.

[16]  Haobin Wang,et al.  The Multilayer Multiconfiguration Time-Dependent Hartree Theory , 2011 .

[17]  Haobin Wang,et al.  On regularizing the MCTDH equations of motion. , 2018, The Journal of chemical physics.

[18]  H. Meyer,et al.  Multilayer multiconfiguration time-dependent Hartree method: implementation and applications to a Henon-Heiles hamiltonian and to pyrazine. , 2010, The Journal of chemical physics.

[19]  F. Calogero Solution of a three-body problem in one-dimension , 1969 .

[20]  Michael Faraday,et al.  XVII. On a peculiar class of acoustical figures; and on certain forms assumed by groups of particles upon vibrating elastic surfaces , 1831, Philosophical Transactions of the Royal Society of London.

[21]  F. Jensen Introduction to Computational Chemistry , 1998 .

[22]  Uwe Manthe,et al.  A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces. , 2008, The Journal of chemical physics.

[23]  A. D. McLachlan,et al.  A variational solution of the time-dependent Schrodinger equation , 1964 .

[24]  U. Schollwoeck The density-matrix renormalization group , 2004, cond-mat/0409292.

[25]  Simen Kvaal,et al.  Multiconfigurational time-dependent Hartree method to describe particle loss due to absorbing boundary conditions , 2011, 1102.3899.

[26]  L. Cederbaum,et al.  Role of excited states in the splitting of a trapped interacting Bose-Einstein condensate by a time-dependent barrier. , 2006, Physical review letters.

[27]  D. Hochstuhl,et al.  Two-photon ionization of helium studied with the multiconfigurational time-dependent Hartree-Fock method. , 2010, The Journal of chemical physics.

[28]  Orel,et al.  Continuum basis functions in the complex Kohn variational method. , 1991, Physical review. A, Atomic, molecular, and optical physics.

[29]  Robert Seiringer,et al.  Proof of Bose-Einstein condensation for dilute trapped gases. , 2002, Physical review letters.

[30]  S. Patchkovskii,et al.  Exchange and polarization effect in high-order harmonic imaging of molecular structures , 2010 .

[31]  H. Meyer,et al.  Towards a systematic convergence of Multi-Layer (ML) Multi-Configuration Time-Dependent Hartree nuclear wavefunctions: The ML-spawning algorithm , 2017 .

[32]  P. Schmelcher,et al.  The multi-layer multi-configuration time-dependent Hartree method for bosons: theory, implementation, and applications. , 2012, The Journal of chemical physics.

[33]  Mathias Nest,et al.  The multi-configuration electron–nuclear dynamics method , 2009 .

[34]  R. Feifel,et al.  Photoionization in the time and frequency domain , 2017, Science.

[35]  P. Schmelcher,et al.  Ultracold bosonic scattering dynamics off a repulsive barrier: Coherence loss at the dimensional crossover , 2017, 1705.04083.

[36]  E. Lieb,et al.  Exact Solution of a Many-Fermion System and Its Associated Boson Field , 1965 .

[37]  K. Taylor,et al.  Time delay between photoemission from the 2p and 2s subshells of Neon atoms , 2011, 1204.5872.

[38]  C. William McCurdy,et al.  Multiconfiguration time-dependent Hartree-Fock treatment of electronic and nuclear dynamics in diatomic molecules , 2011, 1101.4832.

[39]  P. D. Drummond,et al.  A ATOMIC , MOLECULAR , AND OPTICAL PHYSICS , 1999 .

[40]  K. Ishikawa,et al.  Propagating two-particle reduced density matrices without wave functions , 2014, 1411.0495.

[42]  A. Orłowski,et al.  Soluble model of many interacting quantum particles in a trap , 2000 .

[43]  N. Mauser,et al.  Many-body physics in two-component Bose–Einstein condensates in a cavity: fragmented superradiance and polarization , 2018, 1801.09448.

[44]  Jun Yan Harmonic Interaction Model and Its Applications in Bose–Einstein Condensation , 2003 .

[45]  F. Coester,et al.  Short-range correlations in nuclear wave functions , 1960 .

[46]  V. Bagnato,et al.  Realization of inverse Kibble–Zurek scenario with trapped Bose gases , 2015, 1503.09001.

[47]  M. Girardeau,et al.  Relationship between Systems of Impenetrable Bosons and Fermions in One Dimension , 1960 .

[48]  L. Cederbaum,et al.  Enhanced many-body effects in the excitation spectrum of a weakly interacting rotating Bose-Einstein condensate , 2018, Physical Review A.

[49]  K. Ishikawa,et al.  A fully general time-dependent multiconfiguration self-consistent-field method for the electron-nuclear dynamics. , 2017, Physical chemistry chemical physics : PCCP.

[50]  Samuel Williams,et al.  An efficient basis set representation for calculating electrons in molecules , 2015, 1507.03324.

[51]  E. Lieb Exact Analysis of an Interacting Bose Gas. II. The Excitation Spectrum , 1963 .

[52]  A. Lode Multiconfigurational time-dependent Hartree method for bosons with internal degrees of freedom:Theory and composite fragmentation of multicomponent Bose-Einstein condensates , 2016, 1602.05791.

[53]  A. Lode,et al.  Resonances and Dynamical Fragmentation in a Stirred Bose–Einstein Condensate , 2015 .

[54]  L. Cederbaum,et al.  Overlap of exact and Gross-Pitaevskii wave functions in Bose-Einstein condensates of dilute gases , 2016, 1609.05895.

[55]  Christian Lubich,et al.  Implementation of a novel projector-splitting integrator for the multi-configurational time-dependent Hartree approach. , 2017, The Journal of chemical physics.

[56]  M. Beck,et al.  The multiconfiguration time-dependent Hartree (MCTDH) method: A highly efficient algorithm for propa , 1999 .

[57]  Tobias Donner,et al.  Cavity QED with a Bose–Einstein condensate , 2007, Nature.

[58]  A. Scrinzi,et al.  Strong field ionization of linear molecules: a correlated three-dimensional calculation , 2006 .

[59]  K. Ishikawa,et al.  Application of the time-dependent surface flux method to the time-dependent multiconfiguration self-consistent-field method , 2019, Physical Review A.

[60]  P. Schmelcher,et al.  A unified ab initio approach to the correlated quantum dynamics of ultracold fermionic and bosonic mixtures. , 2017, The Journal of chemical physics.

[61]  A. Lode,et al.  Correlations of strongly interacting one-dimensional ultracold dipolar few-boson systems in optical lattices , 2018, New Journal of Physics.

[62]  K. Yamanouchi,et al.  Molecular wave function and effective adiabatic potentials calculated by extended multi-configuration time-dependent Hartree-Fock method , 2015 .

[63]  L. Cederbaum,et al.  Swift loss of coherence of soliton trains in attractive Bose-Einstein condensates. , 2010, Physical review letters.

[64]  K. Ishikawa,et al.  High-harmonic spectra from time-dependent two-particle reduced-density-matrix theory , 2016, 1611.00888.

[65]  J. Dalibard,et al.  Relative phase of two Bose-Einstein condensates , 1997 .

[66]  L. Madsen,et al.  Time-dependent restricted-active-space self-consistent-field theory with space partition , 2017 .

[67]  Antonio Falcó,et al.  On the Dirac–Frenkel Variational Principle on Tensor Banach Spaces , 2016, Found. Comput. Math..

[68]  C. W. McCurdy,et al.  Two methods for restricted configuration spaces within the multiconfiguration time-dependent Hartree-Fock method , 2015 .

[69]  J. Brand,et al.  Center-of-mass motion as a sensitive convergence test for variational multimode quantum dynamics , 2015, 1510.07845.

[70]  L. Madsen,et al.  Effects of core space and excitation levels on ground-state correlation and photoionization dynamics of Be and Ne. , 2018, The Journal of chemical physics.

[71]  L. Cederbaum,et al.  Unified view on linear response of interacting identical and distinguishable particles from multiconfigurational time-dependent Hartree methods. , 2013, The Journal of chemical physics.

[72]  L. Cederbaum,et al.  Phantom vortices: hidden angular momentum in ultracold dilute Bose-Einstein condensates , 2017, Scientific Reports.

[73]  Kenichi L. Ishikawa,et al.  Time-dependent complete active-space self-consistent field method for multielectron dynamics in intense laser fields , 2013, 2013 Conference on Lasers and Electro-Optics Pacific Rim (CLEOPR).

[74]  L. Madsen,et al.  Excitation spectra of systems of indistinguishable particles by the autocorrelation function technique: Circumventing the exponential scaling for bosons. , 2019, The Journal of chemical physics.

[75]  L. Cederbaum,et al.  Variance of an anisotropic Bose-Einstein condensate , 2017, Chemical Physics.

[76]  P. Kevrekidis,et al.  Correlation effects in the quench-induced phase separation dynamics of a two species ultracold quantum gas , 2017, 1712.03537.

[77]  Wenliang Li,et al.  Electron correlation in beryllium: Effects in the ground state, short-pulse photoionization, and time-delay studies , 2017, 1703.06022.

[78]  Joachim Burgdörfer,et al.  Attosecond chronoscopy of photoemission , 2015 .

[79]  M. Gajda Criterion for Bose-Einstein condensation in a harmonic trap in the case with attractive interactions , 2006 .

[80]  P. Schmelcher,et al.  Beyond mean-field dynamics of ultra-cold bosonic atoms in higher dimensions: facing the challenges with a multi-configurational approach , 2016, 1608.04710.

[81]  U. Manthe Comment on ‘‘A multiconfiguration time‐dependent Hartree approximation based on natural single‐particle states’’ [J. Chem. Phys. 99, 4055 (1993)] , 1994 .

[82]  L. Cederbaum,et al.  Multiconfigurational time-dependent Hartree method for mixtures consisting of two types of identical particles , 2007 .

[83]  V. Yukalov,et al.  Fermi-Bose mapping for one-dimensional Bose gases , 2005, cond-mat/0507409.

[84]  L. Cederbaum,et al.  Excitation spectra of many-body systems by linear response: General theory and applications to trapped condensates , 2013, 1307.1667.

[85]  Emmanuel Foumouo,et al.  Theory of multiphoton single and double ionization of two-electron atomic systems driven by short-wavelength electric fields: An ab initio treatment , 2006 .

[86]  L. Cederbaum,et al.  Many-body tunneling dynamics of Bose-Einstein condensates and vortex states in two spatial dimensions , 2015, 1508.03238.

[87]  L. Cederbaum,et al.  Unified view on multiconfigurational time propagation for systems consisting of identical particles. , 2007, The Journal of chemical physics.

[88]  L. Cohen,et al.  Exact reduced density matrices for a model problem , 1985 .

[89]  Michael Thoss,et al.  Numerically exact quantum dynamics for indistinguishable particles: the multilayer multiconfiguration time-dependent Hartree theory in second quantization representation. , 2009, The Journal of chemical physics.

[90]  G. Worth,et al.  Relaxation of a system with a conical intersection coupled to a bath: A benchmark 24-dimensional wave packet study treating the environment explicitly , 1998 .

[91]  James A. R. Samson,et al.  Precision measurements of the total photoionization cross-sections of He, Ne, Ar, Kr, and Xe , 2002 .

[92]  C. E. Brion,et al.  Compilation of dipole oscillator strengths (cross sections) for the photoabsorption, photoionization and ionic fragmentation of molecules , 1984 .

[93]  K. Yamanouchi,et al.  Non-Born-Oppenheimer molecular wave functions of H2 by extended multi-configuration time-dependent Hartree-Fock method , 2014 .

[94]  J. Burgdorfer,et al.  Time delays for attosecond streaking in photoionization of neon , 2014, 1401.2878.

[95]  P. Schmelcher,et al.  Dynamical pruning of the non-equilibrium quantum dynamics of trapped ultracold bosons , 2019, The Journal of Chemical Physics.

[96]  U. Schollwoeck The density-matrix renormalization group in the age of matrix product states , 2010, 1008.3477.

[97]  Josef Paldus,et al.  Correlation problems in atomic and molecular systems III. Rederivation of the coupled-pair many-electron theory using the traditional quantum chemical methodst†‡§ , 1971 .

[98]  K. Yamanouchi,et al.  Time-dependent multiconfiguration theory for describing molecular dynamics in diatomic-like molecules. , 2009, The Journal of chemical physics.

[99]  L. Madsen,et al.  Time-dependent restricted-active-space self-consistent-field singles method for many-electron dynamics. , 2014, The Journal of chemical physics.

[100]  R. Levine,et al.  Pump and probe ultrafast electron dynamics in LiH: a computational study , 2008 .

[101]  C. David Sherrill,et al.  The Configuration Interaction Method: Advances in Highly Correlated Approaches , 1999 .

[102]  A. Szabó,et al.  Modern quantum chemistry : introduction to advanced electronic structure theory , 1982 .

[103]  K. Ishikawa,et al.  Implementation of the infinite-range exterior complex scaling to the time-dependent complete-active-space self-consistent-field method , 2017, 1712.08779.

[104]  R. Lucchese,et al.  Probing autoionizing states of molecular oxygen with XUV transient absorption: Electronic-symmetry-dependent line shapes and laser-induced modifications , 2016, 1611.05535.

[105]  Himadri Pathak,et al.  Time-dependent optimized coupled-cluster method for multielectron dynamics , 2017, 1712.09044.

[106]  A. Streltsov,et al.  Many-body excitations and deexcitations in trapped ultracold bosonic clouds , 2016, 1608.08060.

[107]  M. Nest,et al.  The multi-configuration electron-nuclear dynamics method applied to LiH. , 2012, The Journal of chemical physics.

[108]  L. Cederbaum,et al.  How an interacting many-body system tunnels through a potential barrier to open space , 2012, Proceedings of the National Academy of Sciences.

[109]  Haobin Wang,et al.  A multilayer multiconfiguration time-dependent Hartree study of the nonequilibrium Anderson impurity model at zero temperature , 2017, Chemical Physics.

[110]  L. Cederbaum,et al.  Many-body effects in the excitation spectrum of weakly interacting Bose-Einstein condensates in one-dimensional optical lattices , 2016, 1612.06711.

[111]  L. Cederbaum,et al.  General variational many-body theory with complete self-consistency for trapped bosonic systems , 2006, cond-mat/0603212.

[112]  The multi-layer multi-configuration time-dependent Hartree method for bosons: theory, implementation, and applications. , 2013, The Journal of chemical physics.

[113]  O. Alon,et al.  Impact of the range of the interaction on the quantum dynamics of a bosonic Josephson junction , 2017, Chemical Physics.

[114]  O. Alon,et al.  Many-body quantum dynamics of an asymmetric bosonic Josephson junction , 2018, New Journal of Physics.

[115]  Krzysztof Sacha,et al.  Images of the dark soliton in a depleted condensate , 2002, cond-mat/0212492.

[116]  S. Klaiman,et al.  Variance as a sensitive probe of correlations , 2015, 1502.07528.

[117]  L. Cederbaum,et al.  Reduced Density Matrices and Coherence of Trapped Interacting Bosons , 2008, 0802.3417.

[118]  O. Penrose,et al.  Bose-Einstein Condensation and Liquid Helium , 1956 .

[119]  Rescigno,et al.  Complex Kohn variational method: Application to low-energy electron-molecule collisions. , 1988, Physical review. A, General physics.

[120]  L. Cederbaum,et al.  Attractive Bose-Einstein condensates in anharmonic traps: Accurate numerical treatment and the intriguing physics of the variance , 2018, Chemical Physics.

[121]  R. Lefebvre,et al.  Advances in Chemical Physics: LeFebvre/Advances , 1969 .

[122]  A. Streltsov Quantum systems of ultracold bosons with customized interparticle interactions , 2013, 1307.5187.

[123]  Fragmentation of Bose-Einstein Condensates , 2006, cond-mat/0605711.

[124]  C. Lubich,et al.  A projector-splitting integrator for dynamical low-rank approximation , 2013, BIT Numerical Mathematics.

[125]  J. West,et al.  Absolute photoionization cross-section tables for helium, neon, argon, and krypton in the VUV spectral regions , 1976 .

[126]  C. Lévêque,et al.  Fidelity and Entropy Production in Quench Dynamics of Interacting Bosons in an Optical Lattice , 2019, Quantum Reports.

[127]  A. Lode Tunneling Dynamics in Open Ultracold Bosonic Systems , 2015 .

[128]  L. Madsen,et al.  Extracting continuum information from Ψ ( t ) in time-dependent wave-packet calculations , 2007 .

[129]  D. Tannor,et al.  Dynamical pruning of the multiconfiguration time-dependent Hartree (DP-MCTDH) method: An efficient approach for multidimensional quantum dynamics. , 2017, The Journal of chemical physics.

[130]  A. Scrinzi,et al.  Core-polarization effects in molecular high harmonic generation , 2008 .

[131]  C. Bruder,et al.  Fragmented Superradiance of a Bose-Einstein Condensate in an Optical Cavity. , 2016, Physical review letters.

[132]  E. Gross Structure of a quantized vortex in boson systems , 1961 .

[133]  Lars Grasedyck,et al.  Tree Adaptive Approximation in the Hierarchical Tensor Format , 2014, SIAM J. Sci. Comput..

[134]  L. Cederbaum Exact many-body wave function and properties of trapped bosons in the infinite-particle limit , 2017 .

[135]  Lars Bojer Madsen,et al.  Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics. II. Extended formulation and numerical analysis , 2014 .

[136]  P. Nozieres,et al.  Particle vs. pair condensation in attractive Bose liquids , 1982 .

[137]  K. Ishikawa,et al.  Time-dependent multiconfiguration self-consistent-field method based on the occupation-restricted multiple-active-space model for multielectron dynamics in intense laser fields , 2014, 1411.3077.

[138]  P. Schmelcher,et al.  Many-body expansion dynamics of a Bose-Fermi mixture confined in an optical lattice , 2018, Physical Review A.

[139]  Jeppe Olsen,et al.  Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces , 1988 .

[140]  S. Burger,et al.  Dark solitons in Bose-Einstein condensates , 1999, QELS 2000.

[141]  T. Carrington,et al.  Systematically expanding nondirect product bases within the pruned multi-configuration time-dependent Hartree (MCTDH) method: A comparison with multi-layer MCTDH. , 2017, The Journal of chemical physics.

[142]  L. Cederbaum,et al.  Universality of fragmentation in the Schrödinger dynamics of bosonic Josephson junctions , 2012, 1207.1011.

[143]  Mechthild Thalhammer,et al.  Error analysis of high-order splitting methods for nonlinear evolutionary Schrödinger equations and application to the MCTDHF equations in electron dynamics , 2013 .

[144]  Jürgen Zanghellini,et al.  Testing the multi-configuration time-dependent Hartree-Fock method , 2004 .

[145]  Y. Castin,et al.  Low-temperature Bose-Einstein condensates in time-dependent traps: Beyond the U(1) symmetry-breaking approach , 1998 .

[146]  P. Saalfrank,et al.  Time-dependent approach to electronically excited states of molecules with the multiconfiguration time-dependent Hartree-Fock method. , 2007, The Journal of chemical physics.

[147]  H. Meyer,et al.  Time‐dependent calculation of reactive flux employing complex absorbing potentials: General aspects and application within the multiconfiguration time‐dependent Hartree wave approach , 1996 .

[148]  Christine Guerlin,et al.  Dicke quantum phase transition with a superfluid gas in an optical cavity , 2009, Nature.

[149]  L. Cederbaum,et al.  Exact quantum dynamics of a bosonic Josephson junction. , 2009, Physical review letters.

[150]  P. Schmelcher,et al.  Correlated tunneling dynamics of an ultracold Fermi-Fermi mixture confined in a double well , 2018, Physical Review A.

[151]  J. B. McGuire,et al.  Study of Exactly Soluble One-Dimensional N-Body Problems , 1964 .

[152]  M. Ivanov,et al.  Multielectron correlation in high-harmonic generation: a 2D model analysis. , 2009, Physical review letters.

[153]  S. Klaiman,et al.  Uncertainty product of an out-of-equilibrium many-particle system , 2015, 1509.00762.

[154]  Bill Sutherland,et al.  Quantum Many‐Body Problem in One Dimension: Thermodynamics , 1971 .

[155]  V. S. Bagnato,et al.  Parametric Excitation of a Bose-Einstein Condensate: From Faraday Waves to Granulation , 2017, Physical Review X.

[156]  O. Alon Condensates in annuli: dimensionality of the variance , 2019, Molecular Physics.

[157]  U. Manthe,et al.  On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions. , 2017, The Journal of chemical physics.

[158]  A. D. McLACHLAN,et al.  Time-Dependent Hartree—Fock Theory for Molecules , 1964 .

[159]  L. Cederbaum,et al.  Formation and dynamics of many-boson fragmented states in one-dimensional attractive ultracold gases. , 2008, Physical review letters.

[160]  J. Cizek On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods , 1966 .

[161]  H. Kono,et al.  Time-dependent multiconfiguration theory for electronic dynamics of molecules in intense laser fields: a description in terms of numerical orbital functions. , 2008, The Journal of chemical physics.

[162]  Jürgen Zanghellini,et al.  An MCTDHF approach to multielectron dynamics in laser fields , 2003 .

[163]  Lars Bojer Madsen,et al.  Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics , 2013, 1304.5904.

[164]  A. Lode,et al.  Order parameter and detection for a finite ensemble of crystallized one-dimensional dipolar bosons in optical lattices , 2018, Physical Review A.

[165]  C. W. McCurdy,et al.  Qualitative failure of a multiconfiguration method in prolate spheroidal coordinates in calculating dissociative photoionization of H 2 , 2015 .

[166]  H. Kono,et al.  A single-electron picture based on the multiconfiguration time-dependent Hartree–Fock method: application to the anisotropic ionization and subsequent high-harmonic generation of the CO molecule , 2018 .

[167]  P. Engels,et al.  Observation of faraday waves in a Bose-Einstein condensate. , 2007, Physical review letters.

[168]  S. Kvaal Variational formulations of the coupled-cluster method in quantum chemistry , 2013 .

[169]  P. Dirac The Quantum Theory of the Emission and Absorption of Radiation , 1927 .

[170]  Thomas Bondo Pedersen,et al.  Symplectic integration and physical interpretation of time-dependent coupled-cluster theory. , 2018, The Journal of chemical physics.

[171]  A. Jensen,et al.  Analytic harmonic approach to the N-body problem , 2010, 1011.2453.

[172]  C. Bruder,et al.  Dynamics of Hubbard Hamiltonians with the multiconfigurational time-dependent Hartree method for indistinguishable particles , 2016, 1604.08809.

[173]  U. Manthe,et al.  Wave‐packet dynamics within the multiconfiguration Hartree framework: General aspects and application to NOCl , 1992 .

[174]  U. Manthe,et al.  The multi-configurational time-dependent Hartree approach , 1990 .

[175]  Haobin Wang,et al.  Employing an interaction picture to remove artificial correlations in multilayer multiconfiguration time-dependent Hartree simulations. , 2016, The Journal of chemical physics.

[176]  K. B. Whaley,et al.  Optimized pulses for Raman excitation through the continuum: Verification using the multiconfigurational time-dependent Hartree-Fock method , 2016, 1609.04505.

[177]  U. R. Fischer,et al.  Fragmentation of phase-fluctuating condensates , 2017 .

[178]  K. Yamanouchi,et al.  Time-dependent multiconfiguration method applied to laser-driven H2+ , 2019, Physical Review A.

[179]  Kang-Soo Lee,et al.  Truncated many-body dynamics of interacting bosons: A variational principle with error monitoring , 2013, 1301.2199.

[180]  Elliott H. Lieb,et al.  Bosons in a trap: A rigorous derivation of the Gross-Pitaevskii energy functional , 1999, math-ph/9908027.

[181]  Spatial fragmentation of a Bose-Einstein condensate in a double-well potential , 1998, quant-ph/9810094.

[182]  F. Haldane,et al.  Luttinger liquid theory of one-dimensional quantum fluids. I. Properties of the Luttinger model and their extension to the general 1D interacting spinless Fermi gas , 1981 .

[183]  H. Kono,et al.  Characterization of multielectron dynamics in molecules: a multiconfiguration time-dependent Hartree-Fock picture. , 2014, The Journal of chemical physics.

[184]  K. Sakmann Many-Body Schrödinger Dynamics of Bose-Einstein Condensates , 2011 .

[185]  U. Manthe The multi-configurational time-dependent Hartree approach revisited. , 2015, The Journal of chemical physics.

[186]  A. Degasperis,et al.  Comparison between the exact and Hartree solutions of a one-dimensional many-body problem , 1975 .

[187]  Physical Review , 1965, Nature.

[188]  L. Cederbaum,et al.  Generic regimes of quantum many-body dynamics of trapped bosonic systems with strong repulsive interactions , 2013, 1312.6174.

[189]  U. Manthe Wavepacket dynamics and the multi-configurational time-dependent Hartree approach , 2017, Journal of physics. Condensed matter : an Institute of Physics journal.

[190]  J Burgdörfer,et al.  Delay in Photoemission , 2010, Science.

[191]  L. Cederbaum,et al.  Optimal time-dependent lattice models for nonequilibrium dynamics , 2010, 1006.3530.

[192]  Horng-Tzer Yau,et al.  Rigorous derivation of the Gross-Pitaevskii equation. , 2006, Physical review letters.

[193]  G. Worth,et al.  State filtering by a bath: up to 24 mode numerically exact wavepacket propagations , 1999 .

[194]  S. Kvaal,et al.  Absorbing boundary conditions for dynamical many-body quantum systems , 2009, 0904.2086.

[195]  P. Dirac Note on Exchange Phenomena in the Thomas Atom , 1930, Mathematical Proceedings of the Cambridge Philosophical Society.

[196]  L. Cederbaum,et al.  Numerically exact quantum dynamics of bosons with time-dependent interactions of harmonic type , 2012, 1207.5128.

[197]  Hanna Walach,et al.  Time Integration of Rank-Constrained Tucker Tensors , 2017, SIAM J. Numer. Anal..

[198]  Yoo,et al.  Quantum phase of a Bose-Einstein condensate with an arbitrary number of atoms. , 1996, Physical review letters.

[199]  Simen Kvaal,et al.  Ab initio quantum dynamics using coupled-cluster. , 2012, The Journal of chemical physics.

[200]  E. Lieb,et al.  EXACT ANALYSIS OF AN INTERACTING BOSE GAS. I. THE GENERAL SOLUTION AND THE GROUND STATE , 1963 .

[201]  Horng-Tzer Yau,et al.  Derivation of the cubic non-linear Schrödinger equation from quantum dynamics of many-body systems , 2005, math-ph/0508010.

[202]  L. Madsen,et al.  Time-dependent restricted-active-space self-consistent-field theory for bosonic many-body systems , 2016, 1612.04419.

[203]  A. Lode,et al.  Multiconfigurational time-dependent Hartree method for fermions: Implementation, exactness, and few-fermion tunneling to open space , 2015, 1510.02984.

[204]  R. Chitra,et al.  Superfluid–Mott-insulator transition of ultracold superradiant bosons in a cavity , 2018, Physical Review A.

[205]  U. R. Fischer,et al.  Condensate fragmentation as a sensitive measure of the quantum many-body behavior of bosons with long-range interactions , 2015, 1502.04889.

[206]  V. S. Bagnato,et al.  Formation of granular structures in trapped Bose–Einstein condensates under oscillatory excitations , 2014, 1407.5603.

[207]  L. Madsen,et al.  Attosecond photoionization dynamics in neon , 2017, 1712.00625.

[208]  J. M. Dahlström,et al.  Diagrammatic approach to attosecond delays in photoionization , 2012, 1211.2654.

[209]  K. Ishikawa,et al.  Implementation of the multiconfiguration time-dependent Hatree-Fock method for general molecules on a multiresolution Cartesian grid , 2016, 1601.01389.

[210]  Haobin Wang,et al.  Multilayer formulation of the multiconfiguration time-dependent Hartree theory , 2003 .

[211]  L. Cederbaum,et al.  Quantum dynamics of attractive versus repulsive bosonic Josephson junctions: Bose-Hubbard and full-Hamiltonian results , 2009, 0911.4661.

[212]  J. M. Luttinger An Exactly Soluble Model of a Many‐Fermion System , 1963 .