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Random tensor models which display multicritical behaviors in a remarkably simple fashion are presented. They come with entropy exponents \gamma = (m-1)/m, similarly to multicritical random branched polymers. Moreover, they are interpreted…
Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular…
Molecules can form myriad crystalline polymorphs, each with distinct properties affecting their performance across diverse applications, from pharmaceuticals to functional materials and more. Predicting the thermodynamically most stable…
The ultra-high efficiency and cost-effective photovoltaics based on halide preovskites have brought a revolution to ongoing photovoltaic research, surpassing the expectations of the scientific community. However, structural stability is a…
Hierarchically structured natural materials possess functionalities unattainable to the same components organized or mixed in simpler ways. For instance, the bones and teeth of mammals are far stronger and more durable than the mineral…
We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theorybased noniterative or approximate iterative treatments of triple excitations when applied to thedetermination of highly accurate potential energy…
Ultracold polyatomic molecules offer intriguing new opportunities in cold chemistry, precision measurements, and quantum information processing, thanks to their rich internal structure. However, their increased complexity compared to…
Molecular simulations of the forced unfolding and refolding of biomolecules or molecular complexes allow to gain important kinetic, structural and thermodynamic information about the folding process and the underlying energy landscape. In…
Transition metal complexes present significant challenges for electronic structure theory due to strong electron correlation arising from partially filled $d$-orbitals. We compare our recently developed Tensor Product Selected Configuration…
Recently the rank-structured tensor approach suggested a progress in the numerical treatment of the long-range electrostatic potentials in many-particle systems and the respective interaction energy and forces [39,40,2]. In this paper, we…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
As with many parts of the natural sciences, machine learning interatomic potentials (MLIPs) are revolutionizing the modeling of molecular crystals. However, challenges remain for the accurate and efficient calculation of sublimation…
Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…
We optimize Hockney and Eastwood's Particle-Particle Particle-Mesh (P3M) algorithm to achieve maximal accuracy in the electrostatic energies (instead of forces) in 3D periodic charged systems. To this end we construct an optimal influence…
Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic repulsive forces, the force constants being…
Atomistic simulations hold significant value in clarifying crucial phenomena such as phase transitions and energy transport in materials science. Their success stems from the presence of potential energy functions capable of accurately…
Molecular vibrations are increasingly seen as a key factor for spin dynamics in single-ion magnets and molecular spin qubits. Herein we show how an inexpensive combination of molecular dynamics calculations and a crystal field analysis can…
Almost all the polymer crystals have several polymorphic modifications. Their structure and existence conditions, as well as transitions between them are not understood even in the case of the 'model' polymer polyethylene (PE). For analysis…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
The physics of crystalline membranes, i.e. fixed-connectivity surfaces embedded in three dimensions and with an extrinsic curvature term, is very rich and of great theoretical interest. To understand their behavior, numerical simulations…