相关论文: Implementation of the H-$\phi$ formulation in COMS…
Simulations with high accuracy are an essential part of scientific research to accelerate the innovation process. They are especially useful for finding novel approaches or optimizing existing methods. Today, powerful software tools are…
Shape optimization is a challenging task in many engineering fields, since the numerical solutions of parametric system may be computationally expensive. This work presents a novel optimization procedure based on reduced order modeling,…
Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing some deficiencies of computationally cheaper, frequently used…
A broad spectrum of physical systems in condensed-matter and high-energy physics, vibrational spectroscopy, and circuit and cavity QED necessitates the incorporation of bosonic degrees of freedom, such as phonons, photons, and gluons, into…
Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…
The ground-state magnetic phase diagram is calculated within the Hubbard and $s$-$d$ exchange (Kondo) models for square and simple cubic lattices vs. band filling and interaction parameter. The difference of the results owing to the…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
A myriad of phenomena in materials science and chemistry rely on quantum-level simulations of the electronic structure in matter. While moving to larger length and time scales has been a pressing issue for decades, such large-scale…
In this paper, a generalized macromodeling approach is presented to simulate complex electromagnetic (EM) surfaces consisting of unit cells with connected conductors. Macromodels of each unit cell are produced by applying the equivalence…
We have optimized the exponents of Gaussian s and p basis functions for the elements H, B-F, and Al-Cl using the pseudopotentials of Goedecker, Teter, and Hutter [Phys. Rev. B 54, 1703 (1996)] by minimizing the total energy of dimers. We…
Simulating the time evolution of a physical system at quantum mechanical levels of detail -- known as Hamiltonian Simulation (HS) -- is an important and interesting problem across physics and chemistry. For this task, algorithms that run on…
This paper presents a novel and lightweight hyperparameter optimization (HPO) method, MOdular FActorial Design (MOFA). MOFA pursues several rounds of HPO, where each round alternates between exploration of hyperparameter space by factorial…
Numerical difficulties associated with computing matrix elements of operators between Hartree-Fock-Bogoliubov (HFB) wavefunctions have plagued the development of HFB-based many-body theories for decades. The problem arises from divisions by…
The utility of effective model spaces in quantum simulations of non-relativistic quantum many-body systems is explored in the context of the Lipkin-Meshkov-Glick model of interacting fermions. We introduce an iterative…
We present the implementation of a variational finite element solver in the HelFEM program for benchmark calculations on diatomic systems. A basis set of the form $\chi_{nlm}(\mu,\nu,\phi)=B_{n}(\mu)Y_{l}^{m}(\nu,\phi)$ is used, where…
Despite the successful implementations of physics-informed neural networks in different scientific domains, it has been shown that for complex nonlinear systems, achieving an accurate model requires extensive hyperparameter tuning, network…
The design of nonlinear superconducting quantum circuits often relies on time-consuming iterative electromagnetic simulations requiring manual intervention. These interventions entail, for example, adjusting design variables such as…
In this paper, we will use the interior functions of an hierarchical basis for high order $BDM_p$ elements to enforce the divergence-free condition of a magnetic field $B$ approximated by the H(div) $BDM_p$ basis. The resulting constrained…
Product formula approximations of the time-evolution operator on quantum computers are of great interest due to their simplicity, and good scaling with system size by exploiting commutativity between Hamiltonian terms. However, product…
We investigate the feasibility of simulating different model Hamiltonians used in high-temperature superconductivity. We briefly discuss the most common models and then focus on the simulation of the so-called t-J-U Hamiltonian using…