Related papers: Accurate ab initio spin densities
Distribution system reconfiguration (DSR) means optimizing the topology of a distribution grid using switching actions. Switching actions are a degrees of freedom available to distribution system operators, e.g. to manage planned and…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
The recent development of the density matrix renormalization group (DMRG) method in multireference quantum chemistry makes it practical to evaluate static correlation in a large active space, while dynamic correlation provides a critical…
The density-matrix renormalization group (DMRG) algorithm can be adapted to the calculation of dynamical correlation functions in various ways which all represent compromises between computational efficiency and physical accuracy. In this…
The density matrix renormalization group (DMRG) algorithm is a popular alternating minimization scheme for solving high-dimensional optimization problems in the tensor train format. Classical DMRG, however, is based on sequential…
In the nonrelativistic Schr\"{o}dinger equation, the total spin $S$ and spin projection $M$ are good quantum numbers. In contrast, spin symmetry is lost in the presence of spin-dependent interactions such as spin-orbit couplings in…
The generalization of Density Matrix Renormalization Group (DMRG) approach as implemented in quantum chemistry, to the case of non-orthogonal orbitals is carefully analyzed. This generalization is attractive from the physical point of view…
We introduce the Nuclear Electronic All-Particle Density Matrix Renormalization Group (NEAP-DMRG) method for solving the time-independent Schr\"odinger equation simultaneously for electrons and other quantum species. In contrast to already…
In the last decade, the quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as the method of choice for calculations of strongly correlated molecular systems. Despite its favourable…
In this contribution, we employ a density matrix based optimization procedure to obtain customized basis functions to describe chains of rotating water molecules in interaction regimes associated with different intermolecular distances.…
We report cutting edge performance results for a hybrid CPU-multi GPU implementation of the spin adapted ab initio Density Matrix Renormalization Group (DMRG) method on current state-of-the-art NVIDIA DGX-H100 architectures. We evaluate the…
An experimentally realizable scheme is formulated which can test any postulated quantum mechanical approach for calculating the arrival time distribution. This is specifically illustrated by using the modulus of the probability current…
We report a simple theoretical derivation of the spectrum and damping of spin waves in a cylindrical periodically structured magnetic nanowire (cylindrical magnonic crystal) in the "effective medium" approximation. The dependence of the…
The density matrix renormalization group (DMRG) algorithm was originally designed to efficiently compute the zero temperature or ground-state properties of one dimensional strongly correlated quantum systems. The development of the…
We discuss the development of an angular-momentum-conserving variant of the Density Matrix Renormalization Group (DMRG) method for use in large-scale shell-model calculations of atomic nuclei and report a first application of the method to…
Nanoscale topological spin textures in magnetic systems are emerging as promising candidates for scalable quantum architectures. Despite their potential as qubits, previous studies have been limited to semiclassical approaches, leaving a…
We implement an efficient numerical method to calculate response functions of complex impurities based on the Density Matrix Renormalization Group (DMRG) and use it as the impurity-solver of the Dynamical Mean Field Theory (DMFT). This…
The algebraic reformulation of molecular Quantum Electrodynamics (mQED) at finite temperatures is applied to Nuclear Magnetic Resonance (NMR) in order to provide a foundation for the reconstruction of much more detailed molecular…
Compared to ground state electronic structure optimizations, accurate simulations of molecular real-time electron dynamics are usually much more difficult to perform. To simulate electron dynamics, the time-dependent density matrix…
Spin-glass systems are universal models for representing many-body phenomena in statistical physics and computer science. High quality solutions of NP-hard combinatorial optimization problems can be encoded into low energy states of…