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A programmable quantum processor is a fundamental model of quantum computation. In this model, any quantum channel can be approximated by applying a fixed universal quantum operation onto an input state and a quantum `program' state, whose…
Biomolecular electrostatics is key in protein function and the chemical processes affecting it. Implicit-solvent models via the Poisson-Boltzmann (PB) equation provide insights with less computational cost than atomistic models, making…
The quantum assembly language (QASM) is a popular intermediate representation used in many quantum compilation and simulation tools to describe quantum circuits. Currently, multiple different dialects of QASM are used in different quantum…
Computational fluid dynamics (CFD) is an important tool for the simulation of the cardiovascular function and dysfunction. Due to the complexity of the anatomy, the transitional regime of blood flow in the heart, and the strong mutual…
The Combustion Toolbox (CT) is a newly developed open-source thermochemical code designed to solve problems involving chemical equilibrium for both gas- and condensed-phase species. The kernel of the code is based on the theoretical…
We describe a new electrostatic Particle-In-Cell (PIC) code in curvilinear geometry called Curvilinear PIC (CPIC). The code models the microscopic (kinetic) evolution of a plasma with the PIC method, coupled with an adaptive computational…
Simulating nonlinear partial differential equations (PDEs) such as the Navier--Stokes (NS) equations remains computationally intensive, especially when implicit time integration is used to capture multiscale flow dynamics. This work…
Solvent plays an essential role in a variety of chemical, physical, and biological processes that occur in the solution phase. The reference interaction site model (RISM) and its three-dimensional extension (3D-RISM) serve as powerful…
The Discrete Space Quantum Systems Solver (DSQSS) is a program package for solving quantum many-body problems defined on lattices. The DSQSS is based on the quantum Monte Carlo method in Feynman's path integral representation and covers a…
We implement a quantum linear solver for the one-dimensional Vlasov-Ampere equation, following the model presented in Novikau et. al. (I. Novikau, I. Y. Dodin, and E. A. Startsev, J. Plasma Phys. 90, 805900401 (2024)). We design the…
A simple form of the Boris solver in particle-in-cell (PIC) simulation is proposed. It employs an exact solution of the Lorentz-force part, and it is equivalent to the Boris solver with a gyrophase correction. As a favorable property for…
Chemical potential of species in solution is essential for understanding various chemical processes at interfaces. Molecular dynamics (MD) simulations, constrained by fixed compositions, cannot satisfy a constant chemical potential…
ZKCM is a C++ library developed for the purpose of multiprecision matrix computation, on the basis of the GNU MP and MPFR libraries. It provides an easy-to-use syntax and convenient functions for matrix manipulations including those often…
A quantum simulator is a purposeful quantum machine that can address complex quantum problems in a controllable setting and an efficient manner. This chapter introduces a solid-state quantum simulator platform based on exciton-polaritons,…
The most essential concept in concurrent multiscale methods involving atomistic-continuum coupling is how to define the relation between atomistic and continuum regions. A well-known coupling method that has been frequently employed in…
In the past decade, variational implicit solvation models (VISM) have achieved great success in solvation energy predictions. However, all existing VISMs in literature lack the uniqueness of an energy minimizing solute-solvent interface and…
In this paper, the application of quantum computing (QC) in solving gate insulator Poisson equation is studied, through QC simulator and hardware in IBM. Various gate insulator stacks with and without fixed charges are studied. It is found…
This document describes a quantum assembly language (QASM) called OpenQASM that is used to implement experiments with low depth quantum circuits. OpenQASM represents universal physical circuits over the CNOT plus SU(2) basis with…
KSSOLV (Kohn-Sham Solver) is a MATLAB toolbox for performing Kohn-Sham density functional theory (DFT) calculations with a plane-wave basis set. KSSOLV 2.0 preserves the design features of the original KSSOLV software to allow users and…
The sample-based quantum diagonalization (SQD) method shows great promise in quantum-centric simulations of ground state energies in molecular systems. Inclusion of solute-solvent interactions in simulations of electronic structure is…