Related papers: Numerically-Exact Quantum-Simulation Approach for …
We present a widefield two-dimensional electronic spectroscopy microscope (2DESM) that integrates multidimensional coherent spectroscopy with optical imaging, enabling femtosecond temporal and micrometer spatial resolution. The broadband…
We develop a method for modeling and simulating a class of two-phase flows consisting of two immiscible incompressible dielectric fluids and their interactions with imposed external electric fields in two and three dimensions. We first…
Multidimensional coherent spectroscopy (MDCS) has been established in quantum chemistry as a powerful tool for studying the nonlinear response and nonequilibrium dynamics of molecular systems. More recently, the technique has also been…
An exact approach to compute physical properties for general multi-electronic-state (MES) systems in thermal equilibrium is presented. The approach is extended from our recent progress on path integral molecular dynamics (PIMD) [J. Chem.…
The third-order response lies at the heart of simulating and interpreting nonlinear spectroscopies ranging from two dimensional infrared (2D-IR) to 2D electronic (2D-ES), and 2D sum frequency generation (2D-SFG). The extra time and…
Recent developments in analog quantum simulators based on cold atoms and trapped ions call for cross-validating the accuracy of quantum-simulation experiments with use of quantitative numerical methods; however, it is particularly…
Direct numerical simulation (DNS) of turbulent flows is computationally expensive and cannot be applied to flows with large Reynolds numbers. Large eddy simulation (LES) is an alternative that is computationally less demanding, but is…
We present a new approach to calculate real-time quantum dynamics in complex systems. The formalism is based on the partitioning of a system's environment into "core" and "reservoir" modes, with the former to be treated quantum mechanically…
Direct numerical simulations (DNS) are performed to study the turbulent shear flow of an electrically conducting fluid in a cylindrical container. The flow is driven by the interaction between the radial electric currents ($I$) injected…
Large-eddy simulation developments and validations are presented for an improved simulation of turbulent internal flows. Numerical methods are proposed according to two competing criteria: numerical qualities (precision and spectral…
Response functions are central objects in physics. They provide crucial information about the behavior of physical systems, and they can be directly compared with scattering experiments involving particles like neutrons, or photons.…
The precise simulation of turbulent flows holds immense significance across various scientific and engineering domains, including climate science, freshwater science, and energy-efficient manufacturing. Within the realm of simulating…
Transitions of many-particle quantum systems between distinct phases at absolute-zero temperature, known as quantum phase transitions, require an exacting treatment of particle correlations. In this work, we present a general…
Molecular absorption and photo-electron spectra can be efficiently predicted with real-time time-dependent density-functional theory (TDDFT). We show here how these techniques can be easily extended to study time-resolved pump-probe…
Quantum systems are inherently open and susceptible to environmental noise, which can have both detrimental and beneficial effects on their dynamics. This phenomenon has been observed in bio-molecular systems, where noise enables novel…
This paper presents a comprehensive numerical framework for simulating radiation-plasma systems. The radiative transfer process spans multiple flow regimes due to varying fluid opacity across different regions, necessitating a robust…
We describe a numerical algorithm for approximating the equilibrium-reduced density matrix and the effective (mean force) Hamiltonian for a set of system spins coupled strongly to a set of bath spins when the total system (system+bath) is…
Tracing out the environmental degrees of freedom is a necessary procedure when simulating open quantum systems. While being an essential step in deriving a tractable master equation it represents a loss of information. In situations where…
We present the first quantum-centric simulations of noncovalent interactions using a supramolecular approach. We simulate the potential energy surfaces (PES) of the water and methane dimers, featuring hydrophilic and hydrophobic…
Classical simulation of real-space quantum dynamics is challenging due to the exponential scaling of computational cost with system dimensions. Quantum computer offers the potential to simulate quantum dynamics with polynomial complexity;…