Search Results - "Gross, K."

Laser-Induced Intersite Spin Transfer by Dewhurst, John Kay, Elliott, Peter, Shallcross, Sam, Gross, Eberhard K. U, Sharma, Sangeeta

“…Laser pulses induce spin-selective charge flow that we show to generate dramatic changes in the magnetic structure of materials, including a switching of…”
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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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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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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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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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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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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 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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Understanding band gaps of solids in generalized Kohn–Sham theory by Perdew, John P., Yang, Weitao, Burke, Kieron, Yang, Zenghui, Gross, Eberhard K. U., Scheffler, Matthias, Scuseria, Gustavo E., Henderson, Thomas M., Zhang, Igor Ying, Ruzsinszky, Adrienn, Peng, Haowei, Sun, Jianwei, Trushin, Egor, Görling, Andreas

“…The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. However, the gap…”
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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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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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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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Detailed statistical contact angle analyses; “slow moving” drops on inclining silicon-oxide surfaces by Schmitt, M., Groß, K., Grub, J., Heib, F.

“…[Display omitted] •Novel accesses to specific contact angles (static/dynamic advancing/receding).•High-precision drop shape analysis, HPDSA, of…”
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Connexin 43 in astrocytes contributes to motor neuron toxicity in amyotrophic lateral sclerosis by Almad, Akshata A., Doreswamy, Arpitha, Gross, Sarah K., Richard, Jean-Philippe, Huo, Yuqing, Haughey, Norman, Maragakis, Nicholas J.

“…Amyotrophic lateral sclerosis (ALS) is a neurodegenerative disease characterized by progressive loss of motor neurons in the CNS. Astrocytes play a critical…”
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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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Valgus malalignment is a risk factor for lateral knee osteoarthritis incidence and progression: Findings from the multicenter osteoarthritis study and the osteoarthritis initiative by Felson, David T., Niu, Jingbo, Gross, K. Douglas, Englund, Martin, Sharma, Leena, Cooke, T. Derek V., Guermazi, Ali, Roemer, Frank W., Segal, Neil, Goggins, Joyce M., Lewis, C. Elizabeth, Eaton, Charles, Nevitt, Michael C.

“…Objective To study the effect of valgus malalignment on knee osteoarthritis (OA) incidence and progression. Methods We measured the mechanical axis from long…”
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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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