相关论文: Many-Body Dispersion Interactions in Molecular Cry…
Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple…
Molecular crystals possess a highly complex crystallographic landscape which in many cases results in the experimental observation of multiple crystal structures for the same compound. Accurate results can often be obtained for such systems…
The modeling of solid-state transformations, such as polymorphic transitions and chemical reactions in molecular crystals, is vital for many applications including drug design or the development of new synthesis methods. However, a…
In recent years, significant advancements in computational methods have dramatically enhanced the precision in determining the energetic ranking of different phases of molecular crystals. The developments mainly focused on providing…
Polymorphism, the ability of a compound to crystallize in multiple distinct structures, plays a vital role in determining the physical, chemical, and functional properties of materials. Accurate identification and prediction of polymorphic…
Accurate molecular crystal structure prediction is a fundamental goal in academic and industrial condensed matter research and polymorphism is arguably the biggest obstacle on the way. We tackle this challenge in the difficult case of the…
Most substances can crystallise into two or more different crystal lattices, called polymorphs. Despite this, there are no systems in which we can quantitatively predict the probability of one competing polymorph forming, instead of the…
We derive a general effective many-body theory for bosonic polar molecules in strong interaction regime, which cannot be correctly described by previous theories within the first Born approximation. The effective Hamiltonian has additional…
Quantum mechanical many-electron calculations can predict properties of atoms, molecules and even complex materials. The employed computational methods play a quintessential role in many scientifically and technologically relevant research…
Computer simulation plays a central role in modern day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of…
A novel approach to electronic correlations in magnetic crystals which takes into account a dynamical many-body effects is present. In order to to find a frequency dependence of the electron self energy, an effective quantum-impurity…
Accurate calculations of molecular crystals are crucial for drug design and crystal engineering. However, periodic high-level density functional calculations using hybrid functionals are often prohibitively expensive for relevant systems.…
Ab initio calculations have been carried out to study the magnetic dipole and electric quadrupole hyperfine structure constants of $^{205}$Pb$^+$. Many-body effects have been considered to all orders using the relativistic coupled-cluster…
Diffusion in coulomb crystals can be important for the structure of neutron star crusts. We determine diffusion constants $D$ from molecular dynamics simulations. We find that $D$ for coulomb crystals with relatively soft-core $1/r$…
Most of the liquid-state theories, including glass-transition theories, are constructed on the basis of two-body density correlations. However, we have recently shown that many-body correlations, in particular bond orientational…
A common approach to modeling dispersion interactions and overcoming the inaccurate description of long-range correlation effects in electronic structure calculations is the use of pairwise-additive potentials, as in the…
We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as…
Discrete time crystals are a many-body state of matter where the extensive system's dynamics are slower than the forces acting on it. Nowadays, there is a growing debate regarding the specific properties required to demonstrate such a…
Multichannel Quantum Defect Theory (MQDT) is shown to be capable of producing quantitatively accurate results for low-energy atom-molecule scattering calculations. With a suitable choice of reference potential and short-range matching…
Time-dependent density-functional theory (TDDFT) often successfully reproduces excitation energies of finite systems, already in the adiabatic local-density approximation (ALDA). Here we show for prototypical molecular materials, i.e.,…