Related papers: General exponential basis set parametrization: App…
Methods of quantum nuclear wave-function dynamics have become very efficient in simulating large isolated systems using the time-dependent variational principle (TDVP). However, a straightforward extension of the TDVP to the density matrix…
We derive a family of equations of motion (EOMs) for evolving multi-layer multiconfiguration time-dependent Hartree (ML-MCTDH) wavefunctions that, unlike the standard ML-MCTDH EOMs, never require the evaluation of the inverse of singular…
We present a generalized temporal transfer matrix method (TTMM) for time-varying media that accurately captures wave dynamics in media operating at exceptional points (EPs). The method expands wave fields in the canonical basis of each…
The dynamics of quantum systems can be approximated by the time propagation of Gaussian wave packets. Applying a time dependent variational principle, the time evolution of the parameters of the coupled Gaussian wave packets can be…
In the present work, a new time-dependent exchange theory is presented wherein the symmetry constraints, on a multi-electron wavefunction, are properly accounted for. In so doing, the equations of motion, incorporating the required…
The multi-mode anharmonic Brownian motion model provides a universal framework for simulating molecular vibrations in condensed phases. When vibrational energy surpasses thermal excitation, quantum effects become significant, necessitating…
A normal ordered exponential parametrization is used to obtain equations for thermal one-and two-particle reduced density matrices, as well as free energies, partition functions and entropy for both Fermionic (electronic) and Bosonic…
We aim to learn wavefunctions simulated by time-dependent density functional theory (TDDFT), which can be efficiently represented as linear combination coefficients of atomic orbitals. In real-time TDDFT, the electronic wavefunctions of a…
For describing the probability distribution of the positions and times of particles performing anomalous motion, fractional PDEs are derived from the continuous time random walk models with waiting time distribution having divergent first…
In this study, we provide a novel wave packet propagation method that generalizes the Hagedorn approach by introducing alternative primitive basis sets that are better suited to describe different physical processes. More precisely, in our…
For an arbitrary parameter $p\in [1,+\infty]$, we consider the problem of exponential stabilization in the spatial $L^{p}$-norm, and $W^{1,p}$-norm, respectively, for a class of anti-stable linear parabolic PDEs with space-time-varying…
We develop the foundations of an effective-one-body (EOB) model for eccentric binary coalescences that includes the conservative dynamics, radiation reaction, and gravitational waveform modes from the inspiral and the merger-ringdown…
A general approach was proposed in this article to develop high-order exponentially fitted basis functions for finite element approximations of multi-dimensional drift-diffusion equations for modeling biomolecular electrodiffusion…
Latent variable models (LVMs) represent observed variables by parameterized functions of latent variables. Prominent examples of LVMs for unsupervised learning are probabilistic PCA or probabilistic SC which both assume a weighted linear…
The time-evolving matrix product operator (TEMPO) method is a powerful tool for simulating open system quantum dynamics. Typically, it is used in problems with diagonal system-bath coupling, where analytical expressions for discretized…
In this work, we propose a time-varying wave-shape extraction algorithm based on a modified version of the adaptive non-harmonic model for non-stationary signals. The model codifies the time-varying wave-shape information in the relative…
Energy-Based Models (EBMs) are an important class of probabilistic models, also known as random fields and undirected graphical models. EBMs are un-normalized and thus radically different from other popular self-normalized probabilistic…
We present a dynamical framework for modeling the motion of point-like charged particles, with or without mass, in general external electromagnetic fields. A key feature of this formulation is the treatment of time coordinate as a dynamical…
The representation of solutions of Maxwell's equations as superpositions of scalar wavelets with vector coefficients developed earlier is generalized to wavelets with polarization, which are matrix-valued. The construction proceeds in four…
We introduce two-parameter classes of exactly-solvable novel systems whose Hamiltonian operators could be represented by tridiagonal symmetric matrices in some orthogonal bases. The associated wavefunction is written as point-wise…