Related papers: Dynamic Mode Decomposition for Extrapolating Non-e…
Different molecular dynamics methods like the direct method, the Green-Kubo (GK) method and homogeneous non-equilibrium molecular dynamics (HNEMD) method have been widely used to calculate lattice thermal conductivity ($\kappa_\ell$). While…
This paper proposes a new Helmholtz decomposition based windowed Green function (HD-WGF) method for solving the time-harmonic elastic scattering problems on a half-space with Dirichlet boundary conditions in both 2D and 3D. The Helmholtz…
Dynamic mode decomposition (DMD) is a recently developed tool for the analysis of the behavior of complex dynamical systems. In this paper, we will propose an extension of DMD that exploits low-rank tensor decompositions of potentially…
Nonequilibrium heat transport in quantum systems coupled to wide-band embeddings provides a striking example of the limitations of the generalized Kadanoff-Baym ansatz (GKBA), while solving the full two-time Kadanoff-Baym equations remains…
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 analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded systems. Meta-GGA functionals depend on the…
The ultrafast hole dynamics triggered by the photoexcitation of molecular targets is a highly correlated process even for those systems, like organic molecules, having a weakly correlated ground state. We here provide a unifying framework…
Graph Neural Networks (GNNs) have emerged as fundamental tools for a wide range of prediction tasks on graph-structured data. Recent studies have drawn analogies between GNN feature propagation and diffusion processes, which can be…
Benchmarks that span a broad swath of chemical space, such as GMTKN55, are very useful for assessing progress in the quest for more universal DFT functionals. We find that the WTMAD2 metrics for a great number of functionals show a clear…
The theory of Self-Consistent Green's Function (SCGF) is reformulated in an explicit Nambu-covariant fashion for applications to many-body systems at non-zero temperature in symmetry-broken phases. This is achieved by extending the…
In this thesis we showed that Non-equilibrium Green's Function Perturbation Theory (NEGF) is really the overarching perturbative transport theory. This is shown in great detail by using NEGF as a starting point and developing in 3…
The scientific computation methods development in conjunction with artificial intelligence technologies remains a hot research topic. Finding a balance between lightweight and accurate computations is a solid foundation for this direction.…
Dynamic equations for quantum fields far from equilibrium are derived by use of functional renormalisation group techniques. The obtained equations are non-perturbative and lead substantially beyond mean-field and quantum Boltzmann type…
We establish the convergence of a class of numerical algorithms, known as Dynamic Mode Decomposition (DMD), for computation of the eigenvalues and eigenfunctions of the infinite-dimensional Koopman operator. The algorithms act on data…
We introduce a new way to study molecular evolution within well-established Hamilton-Jacobi formalism, showing that for a broad class of fitness landscapes it is possible to derive dynamics analytically within the $1/N$-accuracy, where $N$…
We have developed a time propagation scheme for the Kadanoff-Baym equations for general inhomogeneous systems. These equations describe the time evolution of the nonequilibrium Green function for interacting many-body systems in the…
To explore whether the density-functional theory non-equilibrium Green's function formalism (DFT-NEGF) provides a rigorous framework for quantum transport, we carried out time-dependent density functional theory (TDDFT) calculations of the…
The dynamic mode decomposition (DMD) is a broadly applicable dimensionality reduction algorithm that approximates a matrix containing time-series data by the outer product of a matrix of exponentials, representing Fourier-like time…
In many mechanical, electrical, and general physical systems evolving over time or space, spectral analysis methods as Fast Fourier Transform (FFT), Short Term Fourier Transform (STFT), Power Spectrum Density (PSD) plays a very important…
The main goal of this paper is to put on solid mathematical grounds the so-called Non-Equilibrium Green's Function (NEGF) transport formalism for open systems. In particular, we derive the Jauho-Meir-Wingreen formula for the time-dependent…