Search Results - "GROSS, E"

Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence by Min, Seung Kyu, Agostini, Federica, Tavernelli, Ivano, Gross, E. K. U

“…We report the first nonadiabatic molecular dynamics study based on the exact factorization of the electron–nuclear wave function. Our approach (a…”
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Ultrafast dynamics with the exact factorization by Agostini, Federica, Gross, E. K. U.

“…The exact factorization of the time-dependent electron–nuclear wavefunction has been employed successfully in the field of quantum molecular dynamics…”
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Exact Single-Electron Approach to the Dynamics of Molecules in Strong Laser Fields by Schild, Axel, Gross, E K U

“…We present an exact single-electron picture that describes the correlated electron dynamics in strong laser fields. Our approach is based on the factorization…”
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Exact Factorization-Based Density Functional Theory of Electrons and Nuclei by Requist, Ryan, Gross, E K U

“…The ground state energy of a system of electrons (r=r_{1},r_{2},…) and nuclei (R=R_{1},R_{2},…) is proven to be a variational functional of the electronic…”
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Quantum-Classical Nonadiabatic Dynamics: Coupled- vs Independent-Trajectory Methods by Agostini, Federica, Min, Seung Kyu, Abedi, Ali, Gross, E. K. U

“…Trajectory-based mixed quantum-classical approaches to coupled electron–nuclear dynamics suffer from well-studied problems such as the lack of (or incorrect…”
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Coupled-Trajectory Quantum-Classical Approach to Electronic Decoherence in Nonadiabatic Processes by Min, Seung Kyu, Agostini, Federica, Gross, E K U

“…We present a novel quantum-classical approach to nonadiabatic dynamics, deduced from the coupled electronic and nuclear equations in the framework of the exact…”
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Energy, Momentum, and Angular Momentum Transfer between Electrons and Nuclei by Li, Chen, Requist, Ryan, Gross, E K U

“…The recently developed exact factorization approach condenses all electronic effects on the nuclear subsystem into scalar and vector potentials that appear in…”
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Laser-Induced Demagnetization at Ultrashort Time Scales: Predictions of TDDFT by Krieger, K, Dewhurst, J. K, Elliott, P, Sharma, S, Gross, E. K. U

“…Time-dependent density functional theory (TDDFT) is implemented in an all electron solid-state code for the case of fully unconstrained noncollinear spins. We…”
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Is the molecular Berry phase an artifact of the Born-Oppenheimer approximation? by Min, Seung Kyu, Abedi, Ali, Kim, Kwang S, Gross, E K U

“…We demonstrate that the molecular Berry phase and the corresponding nonanalyticity in the electronic Born-Oppenheimer wave function is, in general, not a true…”
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Combining Eliashberg Theory with Density Functional Theory for the Accurate Prediction of Superconducting Transition Temperatures and Gap Functions by Sanna, A., Pellegrini, C., Gross, E. K. U.

“…We propose a practical alternative to Eliashberg equations for the ab initio calculation of superconducting transition temperatures and gap functions. Within…”
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Influence of rider weight, riding style and payload on the operating loads of electrically power assisted cycles (EPAC) by Groß, E.

“…Safety requirements for bicycles are defined in different standards in Europe and worldwide. Nevertheless the payload of bicycles and the weight of the rider…”
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Fock-Space Embedding Theory: Application to Strongly Correlated Topological Phases by Requist, Ryan, Gross, E. K. U.

“…A many-body wave function can be factorized in Fock space into a marginal amplitude describing a set of strongly correlated orbitals and a conditional…”
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Exact factorization of the time-dependent electron-nuclear wave function by Abedi, Ali, Maitra, Neepa T, Gross, E K U

“…We present an exact decomposition of the complete wave function for a system of nuclei and electrons evolving in a time-dependent external potential. We derive…”
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How to represent crystal structures for machine learning: Towards fast prediction of electronic properties by Schütt, K. T., Glawe, H., Brockherde, F., Sanna, A., Müller, K. R., Gross, E. K. U.

“…High-throughput density functional calculations of solids are highly time-consuming. As an alternative, we propose a machine learning approach for the fast…”
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How Interatomic Steps in the Exact Kohn–Sham Potential Relate to Derivative Discontinuities of the Energy by Hodgson, M. J. P, Kraisler, Eli, Schild, Axel, Gross, E. K. U

“…Accurate density functional calculations hinge on reliable approximations to the unknown exchange-correlation (xc) potential. The most popular approximations…”
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Competing Spin Transfer and Dissipation at Co/Cu(001) Interfaces on Femtosecond Timescales by Chen, J, Bovensiepen, U, Eschenlohr, A, Müller, T, Elliott, P, Gross, E K U, Dewhurst, J K, Sharma, S

“…By combining interface-sensitive nonlinear magneto-optical experiments with femtosecond time resolution and ab initio time-dependent density functional theory,…”
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Spin Flips versus Spin Transport in Nonthermal Electrons Excited by Ultrashort Optical Pulses in Transition Metals by Shokeen, V, Sanchez Piaia, M, Bigot, J-Y, Müller, T, Elliott, P, Dewhurst, J K, Sharma, S, Gross, E K U

“…A joint theoretical and experimental investigation is performed to understand the underlying physics of laser-induced demagnetization in Ni and Co films with…”
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Thermal conductivity in PbTe from first principles by Romero, A. H., Gross, E. K. U., Verstraete, M. J., Hellman, Olle

“…We Investigate the harmonic and enharmonic contributions to the phonon spectrum of lead telluride and perform a complete characterization of how thermal…”
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Electronic Flux Density beyond the Born–Oppenheimer Approximation by Schild, Axel, Agostini, Federica, Gross, E. K. U

“…In the Born–Oppenheimer approximation, the electronic wave function is typically real-valued and hence the electronic flux density (current density) seems to…”
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Electronic non-adiabatic states: towards a density functional theory beyond the Born-Oppenheimer approximation by Gidopoulos, Nikitas I., Gross, E. K. U.

“…A novel treatment of non-adiabatic couplings is proposed. The derivation is based on a theorem by Hunter stating that the wave function of the complete system…”
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