相关论文: Reduced Dynamical Maps in Finite Temperature Vibro…
Simulations of the dynamics of dissipative quantum systems utilize many methods such as physics-based quantum, semiclassical, and quantum-classical as well as machine learning-based approximations, development and testing of which requires…
To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…
The advent of short-pulse lasers, nanotechnology, as well as shock-wave techniques have created new states of matter (e.g., warm dense matter) that call for new theoretical tools. Ion correlations, electron correlations as well as bound…
Wave-function methods have offered a robust, systematically improvable means to study ground-state properties in quantum many-body systems. Theories like coupled cluster and their derivatives provide highly accurate approximations to the…
We develop a novel quantum transfer matrix method to study thermodynamic properties of one-dimensional (1D) disordered electronic systems. It is shown that the partition function can be expressed as a product of $2\times2$ local transfer…
A new computational method for finite-temperature properties of strongly correlated electrons is proposed by extending the variational Monte Carlo method originally developed for the ground state. The method is based on the path integral in…
An approach to derive low-complexity models describing thermal radiation for the sake of simulating the behavior of electric arcs in switchgear systems is presented. The idea is to approximate the (high dimensional) full-order equations,…
Quantum computing has attracted the attention of the scientific community in the past few decades. However, despite some relevant advantages, near-term quantum devices remain severely limited by thermal effects, which induce decoherence and…
Ultra-fast electronic phenomena originating from finite temperature, such as nonlinear optical excitation, can be simulated with high fidelity via real-time time dependent density functional theory (rt-TDDFT) calculations with hybrid…
To investigate a system coupled to a harmonic oscillator bath, we propose a new approach based on a phonon number representation of the bath. Compared to the method of the hierarchical equations of motion, the new approach is…
Coarse-grained modeling in molecular simulations serves not only to extend accessible time and length scales beyond atomistic limits, but also to reduce high-dimensional chemical data to low-dimensional representations that expose the…
A low-Mach-number flow, in the laminar regime, has intrinsically two characteristic spatial scales for a given time scale, or two characteristic temporal scales for a given spatial scale, and these dual scales are very different due to the…
Ultrasound Computed Tomography (USCT) has great potential for 3D quantitative imaging of acoustic breast tissue properties. Typical devices include high-frequency transducers, which makes tomography techniques based on numerical wave…
In this paper we study the thermal effective behaviour for 3D multiphase composite material consisting of three isotropic phases which are the matrix, the inclusions and the coating media. For this purpose we use an accelerated FFT-based…
Markovian master equations (formally known as quantum dynamical semigroups) can be used to describe the evolution of a quantum state $\rho$ when in contact with a memoryless thermal bath. This approach has had much success in describing the…
Charge and energy transfer in biological and synthetic organic materials are strongly influenced by the coupling of electronic states to high-frequency underdamped vibrations under dephasing noise. Non-perturbative simulations of these…
We present a variational approach for quantum simulators to realize finite temperature Gibbs states by preparing thermofield double (TFD) states. Our protocol is motivated by the quantum approximate optimization algorithm (QAOA) and…
Long-range interactions play a central role in electron transport. At the same time, they present a challenge for direct computer simulations, since sufficiently large portions of the bath have to be included in the computation to…
The dynamics of open quantum systems is formulated in a minimally extended state space comprising the degrees of freedom of a system of interest and a finite set of non-unitary, pure-state reservoir modes. This formal structure, derived…
We present an efficient, fully conservative numerical scheme valid in the entire range of highly to weakly compressible flows using a single-fluid four equation approach together with multi-component thermodynamic models. The approach can…