Related papers: Error estimate of the u-series method for molecula…
Many recently introduced enhanced sampling techniques are based on biasing coarse descriptors (collective variables) of a molecular system on the fly. Sometimes the calculation of such collective variables is expensive and becomes a…
Numerical methods for the simulation of cavitation processes have been developed for more than 50 years. The rich variety of physical phenomena triggered by the collapse of a bubble has several applications in medicine and environmental…
Efficient methods for the simulation of quantum circuits on classic computers are crucial for their analysis due to the exponential growth of the problem size with the number of qubits. Here we study lumping methods based on bisimulation,…
In this work the charm and bottom quark masses are determined from QCD moment sum rules for the charmonium and upsilon systems. To illustrate the special character of these sum rules when applied to Coulomb systems we first set up and study…
The implementation and practicality of quantum algorithms highly hinge on the quality of operations within a quantum processor. Therefore, including realistic error models in quantum computing simulation platforms is crucial for testing…
Charged systems interacting via Coulomb forces can be efficiently simulated by introducing a local, diffusing degree of freedom for the electric field. This paper formulates the continuum electrodynamic equations corresponding to the…
In this paper, three multiscale methods for coupling of mesoscopic (compartment-based) and microscopic (molecular-based) stochastic reaction-diffusion simulations are investigated. Two of the three methods that will be discussed in detail…
The widespread use of Markov Chain Monte Carlo (MCMC) methods for high-dimensional applications has motivated research into the scalability of these algorithms with respect to the dimension of the problem. Despite this, numerous problems…
This work aims to address the bottleneck issues of hardware resource limitation and decoherence error in the Hamiltonian simulation of quantum fluids, which are caused by the standard quantum Fourier transform and the evolution of momentum…
The performance of quantum gate operations is experimentally determined by how correct operational parameters can be determined and set, and how stable these parameters can be maintained. In addition, gates acting on different sets of…
Based on the eigenvector continuation, which is mathematically an instance of the reduced basis method (RBM), we construct an emulator for coupled-channels calculations for heavy-ion fusion reactions at energies around the Coulomb barrier.…
Mean field approach, although a generally reliable tool that captures major short range correlations, often fails in symmetric low dimensional strongly correlated electronic systems like those described by the Hubbard model. In these…
Despite the importance of the electron correlation in the first-principles description of the Li-ion cathode materials, the Coulomb interaction parameter, U is often treated as an ad hoc value. In practice, one usually relies on empirical…
We introduce a method that ensures efficient computation of one-dimensional quantum systems with long-range interactions across all temperatures. Our algorithm operates within a quasi-polynomial runtime for inverse temperatures up to…
We describe a simple, efficient method for simulating Hamiltonian dynamics on a quantum computer by approximating the truncated Taylor series of the evolution operator. Our method can simulate the time evolution of a wide variety of…
We apply the formally exact Diagrammatic Monte Carlo (DiagMC) method to probe the unprecedentedly low-temperature regime recently achieved in an ultracold-atom quantum simulation of the 2D Hubbard model [Xu et al., Nature 642, 909 (2025)].…
We present a new set of accurate formulae for the computation of random errors in the measurement of atomic and molecular indices. The new expressions are in excellent agreement with numerical simulations. We have found that, in some cases,…
Coulomb interaction between electrons on p-orbitals of oxygen atom in strongly correlated compounds is not negligible, since its value (U_p) has comparable order of magnitude with the value of Coulomb interaction on d-orbitals of transition…
In this paper methods for calculations of multi-center integrals of squared Coulomb potentials and Slater-type orbitals (STO) are derived. These integrals are necessary for accurate lower bounds to energy levels of molecular systems. All…
The effective on-site Coulomb interaction (Hubbard $U$) between localized electrons at crystal surfaces is expected to be enhanced due to the reduced coordination number and reduced subsequent screening. By means of first principles…