Related papers: Development of ab initio Hubbard parameter calcula…
To investigate inelastic electron scattering, which is ubiquitous in various fields of study, we carry out ab initio study of the real-time dynamics of a one-dimensional electron wave packet scattered by a hydrogen atom using different…
Linear-response quantum electrodynamical density functional theory (QEDFT) enables the description of molecular spectra under strong coupling to quantized photonic modes, such as those in optical cavities. Recently, this approach was…
X-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Time-dependent density functional theory (TDDFT) is one of the…
We implemented various DFT+U schemes, including the ACBN0 self-consistent density-functional version of the DFT+U method [Phys. Rev. X 5, 011006 (2015)] within the massively parallel real-space time-dependent density functional theory…
We study reinforcement learning (RL) with linear function approximation. For episodic time-inhomogeneous linear Markov decision processes (linear MDPs) whose transition probability can be parameterized as a linear function of a given…
Reduced modeling of a computationally demanding dynamical system aims at approximating its trajectories, while optimizing the trade-off between accuracy and computational complexity. In this work, we propose to achieve such an approximation…
Optical processes in insulators and semiconductors, including excitonic effects, can be described in principle exactly using time-dependent density-functional theory (TDDFT). Starting from a linearization of the TDDFT semiconductor Bloch…
We present a range-separated linear-response time-dependent density-functional theory (TDDFT) which combines a density-functional approximation for the short-range response kernel and a frequency-dependent second-order Bethe-Salpeter…
In the framework of quantum thermodynamics, we propose a method to quantitatively describe thermodynamic quantities for out-of-equilibrium interacting many-body systems. The method is articulated in various approximation protocols which…
Real-time time-dependent density functional theory (rt-TDDFT) is a well-established method for studying the dynamic response of matter in the femtosecond or optical range. In this method, the Kohn-Sham (KS) wave functions are propagated…
The experimental realization of Fermi-Hubbard tweezer arrays opens a new stage for engineering fermionic matter, where programmable lattice geometries and Hubbard model parameters are combined with single-site imaging. In order to use these…
A Kubo-Greenwood-like equation for the Gilbert damping parameter $\alpha$ is presented that is based on the linear response formalism. Its implementation using the fully relativistic Korringa-Kohn-Rostoker (KKR) band structure method in…
Density-functional theory with extended Hubbard functionals (DFT+$U$+$V$) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction…
We present a novel treatment of finite temperature properties of the one-dimensional Hubbard model. Our approach is based on a Trotter-Suzuki mapping utilizing Shastry's classical model and a subsequent investigation of the quantum transfer…
We show how thermodynamic properties of molecular models can be computed over a large, multidimensional parameter space by combining multistate reweighting analysis with a linear basis function approach. This approach reduces the…
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…
Energy-centric design is paramount in the current embedded computing era: use cases require increasingly high performance at an affordable power budget, often under real-time constraints. Hardware heterogeneity and parallelism help address…
Detecting weak target is an important and challenging problem in many applications such as radar, sonar etc. However, conventional detection methods are often ineffective in this case because of low signal-to-noise ratio (SNR). This paper…
Knowing the rate at which particle radiation releases energy in a material, the stopping power, is key to designing nuclear reactors, medical treatments, semiconductor and quantum materials, and many other technologies. While the nuclear…
We present a solution of the full TDDFT eigenvalue equation in the linear response formalism exhibiting a linear-scaling computational complexity with system size, without relying on the simplifying Tamm-Dancoff approximation (TDA). The…