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Quantum computers have an exponential speed-up advantage over classical computers. One of the most prominent utilities of quantum computers is their ability to study complex quantum systems in various fields using quantum computational…
For many applications of pulsed radiation, the time-history of the radiation intensity must be optimized to induce a desired time-history of conditions. This optimization is normally performed using multi-physics simulations of the system.…
We present explicit expressions for the central piece of a variational method developed by Shi et al. which extends variational wave functions that are efficiently computable on classical computers beyond mean-field to generalized Gaussian…
Over the recent years the importance of numerical experiments has gradually been more recognized. Nonetheless, sufficient documentation of how computational results have been obtained is often not available. Especially in the scientific…
Digital quantum computers provide a computational framework for solving the Schr\"{o}dinger equation for a variety of many-particle systems. Quantum computing algorithms for the quantum simulation of these systems have recently witnessed…
Can quantum computers effectively simulate the propagation and scattering of electromagnetic waves in a classical plasma? This chapter introduces some of the basic concepts in mathematics and physics essential to answering that question.…
Ordinary differential equation models facilitate the understanding of cellular signal transduction and other biological processes. However, for large and comprehensive models, the computational cost of simulating or calibrating can be…
In high-granularity calorimetry, as proposed for detectors at future Higgs factories, the requirements on electronics can have a strong impact on the design of the detector, especially via the cooling and acquisition systems. This project…
Patient-specific cardiac computational models are essential for the efficient realization of precision medicine and in-silico clinical trials using digital twins. Cardiac digital twins can provide non-invasive characterizations of cardiac…
INTEGRAL observations provide a large amount of data on accreting binary systems. The interpretation of the spectral emission of these sources needs timing analysis and phase resolved spectroscopy, which are really cumbersome tasks if…
Computational chemistry is the leading application to demonstrate the advantage of quantum computing in the near term. However, large-scale simulation of chemical systems on quantum computers is currently hindered due to a mismatch between…
Several Monte Carlo algorithms and applications that are useful for understanding the concepts of temperature and chemical potential are discussed. We then introduce a generalization of the demon algorithm that measures the chemical…
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…
Future advancement of engineering applications is dependent on design of novel materials with desired properties. Enormous size of known chemical space necessitates use of automated high throughput screening to search the desired material.…
We develop a causal optimization method that ensures causality in numerical calculations of Green's functions in interacting electron systems. Our method removes noncausality of numerical data by finding causal functions closest to the…
VPIC is a general purpose Particle-in-Cell simulation code for modeling plasma phenomena such as magnetic reconnection, fusion, solar weather, and laser-plasma interaction in three dimensions using large numbers of particles. VPIC's…
Molecular vibrations underpin important phenomena such as spectral properties, energy transfer, and molecular bonding. However, obtaining a detailed understanding of the vibrational structure of even small molecules is computationally…
The Green's function has been an indispensable tool to study many-body systems that remain one of the biggest challenges in modern quantum physics for decades. The complicated calculation of Green's function impedes the research of…
JetViP is a computer program for the calculation of inclusive single- and dijet cross sections in eP- and e-gamma-scattering in NLO QCD. The virtuality of the photon, radiated by the incoming electron, can be chosen in a continuous range,…
The Quantum Fisher information (QFI) quantifies the ultimate precision of estimating a parameter from a quantum state, and can be regarded as a reliability measure of a quantum system as a quantum sensor. However, estimation of the QFI for…