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We study an extension of the 2D Fermi--Hubbard model, which was recently introduced in [Das et al., Phys. Rev. Lett. 132, 263402 (2024)] and shown to describe altermagnetism that can be studied in cold atom systems. Using an updated…
Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by…
Quantum embedding is an appealing route to fragment a large interacting quantum system into several smaller auxiliary `cluster' problems to exploit the locality of the correlated physics. In this work we critically review approaches to…
We apply the optimized effective potential method (OPM) to the multiplet energies of the 3d$^n$ transition metal atoms, where the orbital dependence of the energy functional with respect to orbital wave function is the single-configuration…
The constant potential molecular dynamics simulation method proposed by Siepmann and Sprik and reformulated later by Reed (SR-CPM) has been widely employed to investigate the metallic electrolyte/electrode interfaces, especially for…
If a Micro Processor Unit (MPU) receives an external electric signal as noise, the system function will freeze or malfunction easily. A new resilience strategy is implemented in order to reset the MPU automatically and stop the MPU from…
We formulate an atomistic-to-continuum coupling method based on blending atomistic and continuum forces. Our precise choice of blending mechanism is informed by theoretical predictions. We present a range of numerical experiments studying…
It is now established that nuclear quantum motion plays an important role in determining water's hydrogen bonding, structure, and dynamics. Such effects are important to include in density functional theory (DFT) based molecular dynamics…
A means to take advantage of molecular similarity to lower the computational cost of electronic structure theory is proposed, in which parameters are embedded into a low-cost, low-level (LL) ab initio theory and adjusted to obtain agreement…
Adaptive precision molecular dynamics simulations have developed along energy- and force-coupling approaches, which allow for a continuous transition between different particle descriptions or interaction potentials. Most approaches…
The proposed method exploits charged particles confined as a storage ring beam (proton, deuteron, possibly $^3$He) to search for an intrinsic electric dipole moment (EDM) aligned along the particle spin axis. Statistical sensitivities could…
The use of electrostatic ion beam traps require to set many potentials on the electrodes (ten in our case), making the tuning much more difficult than with quadrupole traps. In order to obtain the best trapping conditions, an analytical…
A resonance method of measuring the electric dipole moment (EDM) of nuclei in storage rings is described, based on two new ideas: (1) Oscillating particles' velocities in resonance with spin precession, and (2) alternately producing two…
Atomistic simulations using an EAM potential are carried out to investigate the first stages of plasticity in aluminum slabs, in particular the effect of both temperature and step geometry on the nucleation of dislocations from surface…
The discovery of ferromagnetism in Mn doped GaAs [1] has ignited interest in the development of semiconductor technologies based on electron spin and has led to several proof-of-concept spintronic devices [2-4]. A major hurdle for realistic…
In quantum metrology, entangled states of many-particle systems are investigated to enhance measurement precision of the most precise clocks and field sensors. While single-parameter quantum metrology is well established, many metrological…
We introduce EChemDID, a model to describe electrochemical driving force in reactive molecular dynamics simulations. The method describes the equilibration of external electrochemical potentials (voltage) within metallic structures and…
Permanent electric dipole moments (EDMs) violate parity and time reversal symmetry. Within the Standard Model (SM) they are many orders of magnitude below present experimental sensitivity. Many extensions of the SM predict much larger EDMs,…
A new method is presented for obtaining all-electron results from a pseudopotential calculation. This is achieved by carrying out a localised calculation in the region of an atomic nucleus using the embedding potential method of Inglesfield…
The temperature dependent effective potential (TDEP) method is generalized beyond pair interactions. The second and third order force constants are determined consistently from ab initio molecular dynamics simulations at finite temperature.…