Related papers: A Simple and Efficient Lattice Summation Method fo…
We scrutinize the performance of different variants of equation of motion coupled cluster (EOM-CC) methods to predict electronic excitation energies and excited state potential energy surfaces in closed-shell actinide species. We focus our…
Discrete particle simulations are widely used to study large-scale particulate flows in complex geometries where particle-particle and particle-fluid interactions require an adequate representation but the computational cost has to be kept…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
As an effective emulator of ill-conditioned power flow, continuous Newton methods (CNMs) have been extensively investigated using explicit and implicit numerical integration algorithms. Explicit CNMs are prone to non-convergence issues due…
An appropriate description of the lithiation/delithiation dynamics in bi-phasic primary cathode particles of Li-ion batteries requires an accurate treatment of the conditions holding at the interface between the particle and the surrounding…
The Hubbard model is one of the primary models for understanding the essential many-body physics in condensed matter systems such as Mott insulators and cuprate high-Tc superconductors. Recent advances in atomically precise fabrication in…
The Single-Particle Model (SPM) of Li ion cell \cite{Santhanagopalan06, Guo2011} is a computationally efficient and fairly accurate model for simulating Li ion cell cycling behavior at weak to moderate currents. The model depends on a large…
Ni-Mo superalloys have emerged as materials of choice for a diverse array of applications owing to their superior mechanical properties, exceptional corrosion and oxidation resistance, electrocatalytic behavior, and surface stability.…
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…
In the N-B-LSSM, we calculate the electric dipole moments (EDMs) of lepton and neutron at the one loop level via the Mass Insertion Approximation (MIA). In the Standard Model (SM), charge parity (CP) violation originates only from the…
Charge transfer multiplet (CTM) theory is a computationally undemanding and highly mature method for simulating the soft X-ray spectra of first-row transition metal complexes. However, CTM theory has seldom been applied to the simulation of…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…
This paper proposes and validates two new particle regularization techniques for the Smoothed Particle Hydrodynamics (SPH) numerical method to improve its stability and accuracy for free surface flow simulations. We introduce a general form…
Electrochemical processes play a crucial role in energy storage and conversion systems, yet their computational modeling remains a significant challenge. Accurately incorporating the effects of electric potential has been a central focus in…
We demonstrate a new, hybrid symbolic-numerical method for the automatic synthesis of all families of translation operators required for the execution of the Fast Multipole Method (FMM). Our method is applicable in any dimensionality and to…
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods. More advanced models have also been proposed, using…
Shock-physics numerical codes are essential tools for describing the short but extreme fragmentation stage of the hypervelocity impact process on asteroids. However, accurately representing complex interior structures, surfaces, and contact…
The motion of ionic solutes and charged particles under the influence of an electric field and the ensuing hydrodynamic flow of the underlying solvent is ubiquitous in aqueous colloidal suspensions. The physics of such systems is described…
Solid-state batteries (SSBs) have recently been proposed as promising alternatives to conventional Li-ion batteries because of their high level of safety and power density. The engineering of SSBs requires comprehensive modeling of their…
The Energy Conserving semi-implicit method (ECsim), presented by Lapenta in 2017, is a Particle in Cell (PIC) algorithm for the simulation of plasmas. Energy conservation is achieved within a semi-implicit formulation that does not require…