Related papers: Periodic Bootstrap Embedding
This work presents a Boundary Element Method (BEM) formulation for contactless electromagnetic field assessments. The new scheme is based on a regularized BEM approach that requires the use of electric measurements only. The regularization…
We show anisotropy of the dipole interaction between magnetic atoms or polar molecules can stabilize new quantum phases in an optical lattice. Using a well controlled numerical method based on the tensor network algorithm, we calculate…
The theory of correlated electron systems is formulated in a form which allows to use as a reference point an ab initio band structure theory (AIBST). The theory is constructed in two steps. As a first step the total Hamiltonian is…
The non-linear collision induced fragmentation plays a crucial role in modeling several engineering and physical problems. In contrast to linear breakage, it has not been thoroughly investigated in the existing literature. This study…
Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…
We report a multiscale approach of broad applicability to stochastic reconstruction of multiphase materials, including porous ones. The approach devised uses an optimization method, such as the simulated annealing (SA) and the so-called…
We present an embedding approach for semiconductors and insulators based on or- bital rotations in the space of occupied Kohn-Sham orbitals. We have implemented our approach in the popular VASP software package. We demonstrate its power for…
Recent advances in Generalized Ensemble simulations and microcanonical analysis allowed the investigation of structural transitions in polymer models over a broad range of local bending and torsion strengths. It is reasonable to argue that…
Quasi two-dimensional Coulomb systems have drawn widespread interest. The reduced symmetry of these systems leads to complex collective behaviors, yet simultaneously poses significant challenges for particle-based simulations. In this…
We introduce a method-of-lines formulation of the closest point method, a numerical technique for solving partial differential equations (PDEs) defined on surfaces. This is an embedding method, which uses an implicit representation of the…
The equation of motion coupled cluster singles and doubles model (EOM-CCSD) is an accurate, black-box correlated electronic structure approach to investigate electronically excited states and electron attachment or detachment processes. It…
A new scheme of first-principles computation for strongly correlated electron systems is proposed. This scheme starts from the local-density approximation (LDA) at high-energy band structure, while the low-energy effective Hamiltonian is…
The directed self-assembly of colloidal nanoparticles (NPs) using external fields guides the formation of sophisticated hierarchical materials but becomes less effective with decreasing particle size. As an alternative, electron-beam-driven…
We present a proposal for the realization of entanglement Hamiltonians in one-dimensional critical spin systems with strongly interacting cold atoms. Our approach is based on the notion that the entanglement spectrum of such systems can be…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
Many of the static and dynamic properties of an atomic Bose-Einstein condensate (BEC) are usually studied by solving the mean-field Gross-Pitaevskii (GP) equation, which is a nonlinear partial differential equation for short-range atomic…
Molecular dynamics is often considered as a numerical experiment. The error bars on the results are therefore mandatory, but sometimes difficult to determine and computationally demanding. As a low-cost approach, we describe the application…
The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at a lower level of theory. Here, in the context of…
The damping of built-up structures stems largely from the microscopic dry frictional interactions in the contact interfaces. The accurate prediction of friction damping has been an important scientific aim of the past several decades.…
The multipole-expansion (MPE) model is an implicit solvation model used to efficiently incorporate solvent effects in quantum chemistry. Even within the recent direct approach, the multipole basis used in MPE to express the dielectric…