相关论文: M-SPARC: MATLAB-Simulation Package for Ab-initio R…
In order to perform automated calculations of defect and dopant properties in semiconductors and insulators, we developed a software package, Defect and Dopant ab-initio Simulation Package (DASP), which is composed of four modules for…
Finite temperature calculations, based on ab initio molecular dynamics (AIMD) simulations, are a powerful tool able to predict material properties that cannot be deduced from ground state calculations. However, the high computational cost…
Advancements in theoretical and algorithmic approaches, workflow engines, and an ever-increasing computational power have enabled a novel paradigm for materials discovery through first-principles high-throughput simulations. A major…
A large, or even infinite, local Hilbert space dimension poses a significant computational challenge for simulating quantum systems. In this work, we present a matrix product state (MPS)-based method for simulating one-dimensional quantum…
An efficient Path Integral Monte Carlo procedure is proposed to simulate the behavior of quantum many-body dissipative systems described within the framework of the influence functional. Thermodynamic observables are obtained by Monte Carlo…
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…
Simulating the dynamics of molecular excitons in complex nanophotonic environments requires integrating rigorous electromagnetic simulations with accurate treatments of open quantum system dynamics. In this work, we develop MQED-QD…
Understanding the structure of our universe and the distribution of matter is an area of active research. As cosmological surveys grow in complexity, the development of emulators to efficiently and effectively predict matter power spectra…
We present a promising coarse-graining strategy for linking micro- and mesoscales of soft matter systems. The approach is based on effective pairwise interaction potentials obtained from detailed atomistic molecular dynamics (MD)…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
Forthcoming cosmic microwave background (CMB) polarized anisotropy experiments have the potential to revolutionize our understanding of the Universe and fundamental physics. The sought-after, tale-telling signatures will be however…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
The Hubbard model provides a test bed to investigate the complex behaviour arising from electron-electron interaction in strongly-correlated systems and naturally emerges as the foundation model for lattice density functional theory (DFT).…
During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. The underlying matrix product state (MPS) ansatz is a low-rank decomposition of the full…
We present the development and applications of a quadratic Spectral Neighbor Analysis Potential (q-SNAP) for ferromagnetic cobalt. Trained on Density Functional Theory calculations using the Perdew-Burke-Ernzerhof (DFT-PBE) functional, this…
Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…
The spark plasma sintering (SPS) process, a key technology for advanced material manufacturing, demands accurate and efficient simulation tools to capture the complex electro-thermal-mechanical interactions inherent in powder materials.…
We present a GPU-portable implementation of a real-space density functional theory (DFT) code ``QUMASUN'' and benchmark it on the new Plasma Simulator featuring Intel Xeon 6980P CPUs, and AMD MI300A GPUs. Additional tests were performed on…
We develop a package of numerical simulations implemented in MATLAB to solve complex many-body quantum systems. We focus on widely used examples that include the calculation of the magnetization dynamics for the closed and open Ising model,…
The large number of degrees of freedom involved in polaritonic chemistry processes considerably restricts the systems that can be described by any ab initio approach, due to the resulting high computational cost. Semiclassical methods that…