Related papers: Real-time non-adiabatic dynamics in the one-dimens…
Building on the recent success of a quantum-classical method for computing transport properties in the Holstein model with a single phonon mode [P. Mitri\'c et al., Phys. Rev. B ${\bf 111}$, L161105 (2025)], we now assess its reliability in…
The so-called Born-Huang ansatz is a fundamental tool in the context of ab-initio molecular dynamics, viz., it allows to effectively separate fast and slow degrees of freedom and thus treating electrons and nuclei at different mathematical…
With the continuous growth of processing power for scientific computing, first principles Born-Oppenheimer molecular dynamics (MD) simulations are becoming increasingly popular for the study of a wide range of problems in materials science,…
A first principles quantum formalism to describe the non-adiabatic dynamics of electrons and nuclei based on a second quantization representation (SQR) of the electronic motion combined with the usual representation of the nuclear…
The Holstein model is a benchmark model of systems with electron-phonon interaction. However, its electrical transport properties are not yet fully understood. In this work, we performed numerically exact calculations of imaginary-time…
An overarching question in strongly correlated electron systems is how the landscape of quantum phases emerges from electron correlations. The method of extended dynamical mean field theory (EDMFT) has been developed for clean lattice…
A multi-relaxation-time discrete Boltzmann model (DBM) with split collision is proposed for both subsonic and supersonic compressible reacting flows, where chemical reactions take place among various components. The physical model is based…
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…
High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
Quantum dynamics (i.e., the Schr\"odinger equation) and classical dynamics (i.e., Hamilton equations) can both be formulated in equal geometric terms: a Poisson bracket defined on a manifold. In this paper we first show that the hybrid…
We examine the applicability of the numerically accurate method of time dependent variation with multiple Davydov Ansatze (mDA) to non-Hermitian systems. Three systems of interest includes: a non-Hermitian system of dissipative Landau-Zener…
To solve the many-boson Schr\"odinger equation we utilize the Multiconfigurational time-dependent Hartree method for bosons (MCTDHB). To be able to attack larger systems and/or to propagate the solution for longer times, we implement a…
This report presents a new approach for treating the coupling of electrons and nuclei in quantum mechanical calculations for molecules and condensed matter. It includes the standard "Born-Oppenheimer approximation" as a special case but…
Allowing a single electron to hop to next-nearest neighbours (NNN) in addition to the closest atomic sites in the Holstein model, a modified Trugman method is applied to exactly calculate the effect on the polaronic effective mass in one,…
Inspired by the idea of mimicking the measurement on a quantum system through a decoherence process to target specific eigenstates based on Born's law, i.e. the hiearchy of probabilities instead of the hierarchy of eigenvalues, we transform…
Capturing non-Markovian dynamics of open quantum systems is generally a challenging problem, especially for strongly-interacting many-body systems. In this work, we combine recently developed non-Markovian quantum state diffusion techniques…
In this paper, we test and compare the performance of two different theoretical methods that use anti-Hermitian terms for modeling open quantum systems. It is, the non-Hermitian quantum mechanics method (NHQM) and the recent methodology…
We show that in the few-excitation regime the classical and quantum time-evolution of the inhomogeneous Dicke model for N two-level systems coupled to a single boson mode agree for N>>1. In the presence of a single excitation only, the…
The localized states within the Heisenberg model of magnetism should be represented by best localized Wannier functions forming a unitary transformation of the Bloch functions of the narrowest partly filled energy bands in the metals.…