Related papers: A Practical Framework for Simulating Time-Resolved…
Time-resolved photoemission spectroscopy is the key technique to probe the real-time non-equilibrium dynamics of electronic states. Theoretical predictions of the time dependent spectral function for realistic systems is however, a…
The real-time contour formalism for Green's functions provides time-dependent information of quantum many-body systems. In practice, the long-time simulation of systems with a wide range of energy scales is challenging due to both the…
We present a systematic comparison of the real-time Dyson expansion (RTDE) with established non-equilibrium Green's function approaches for simulating driven, interacting quantum systems. Focusing on density matrix dynamics,…
Time-resolved photoemission spectroscopy provides a unique and direct way to explore the real-time nonequilibrium dynamics of electrons and holes. The formal theory of the spectral function evolution requires inclusion of electronic…
The accurate computation of low-energy spectra of strongly correlated quantum many-body systems, typically accessed via Green's-functions, is a long-standing problem posing enormous challenges to numerical methods. When the spectral…
This paper discusses the technical aspects - mathematical and numerical - associated with the numerical simulations of a mesoscopic system in the time domain (i.e. beyond the single frequency AC limit). After a short review of the state of…
Time-dependent electronic structure methods provide an efficient, accurate, and robust alternative to traditional time dependent methods for computing both linear and non-linear optical properties. With this in mind, we have developed the…
The interaction of electrons with quantized phonons and photons underlies the ultrafast dynamics of systems ranging from molecules to solids, and it gives rise to a plethora of physical phenomena experimentally accessible using…
An accurate treatment of electronic spectra in large systems with a technique such as time dependent density functional theory (TDDFT) is computationally challenging. Due to the Nyquist sampling theorem, direct real time simulations must be…
Time-resolved spectroscopy is an important tool for unraveling the minute details of structural changes of molecules of biological and technological significance. The nonlinear femtosecond signals detected for such systems must be…
Quantum many-body systems in thermal equilibrium can be described by the imaginary time Green's function formalism. However, the treatment of large molecular or solid ab inito problems with a fully realistic Hamiltonian in large basis sets…
The real-time dynamics of interacting electrons out of equilibrium contains detailed microscopic information about electronically correlated materials, which can be read out with time-resolved optical spectroscopy. The reflectivity that is…
The quality of numerically simulated spectra using real-time evolution methods for strongly correlated systems is affected by both the length of simulation time and the system size, limiting resolution in both frequency and momentum. In…
We recently showed that the Dephasing Representation (DR) provides an efficient tool for computing ultrafast electronic spectra and that further acceleration is possible with cellularization [M. \v{S}ulc and J. Van\'i\v{c}ek, Mol. Phys.…
Molecular absorption and photo-electron spectra can be efficiently predicted with real-time time-dependent density-functional theory (TDDFT). We show here how these techniques can be easily extended to study time-resolved pump-probe…
In this paper we develop and compare different real-time methods to calculate spectral functions. These are classical-statistical simulations, the Gaussian state approximation (GSA), and the functional renormalization group (FRG) formulated…
We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external…
Simulations of interacting electrons and bosons out of equilibrium, starting from first principles and aiming at realistic multiscale scenarios, is a grand theoretical challenge. Here, using the formalism of nonequilibrium Green's functions…
We report the implementation of the real-time equation-of-motion coupled-cluster (RT-EOM-CC) cumulant Green's function method [J. Chem. Phys. 152, 174113 (2020)] within the Tensor Algebra for Many-body Methods (TAMM) infrastructure. TAMM is…
Ultrasound imaging is widely used for real-time, noninvasive diagnosis, but speckle and related artifacts reduce image quality and can hinder interpretation. We present a diffusion-based ultrasound despeckling method built on the Image…