Related papers: Cost Reduction in Spin-dependent Stochastic GW Cal…
Quasiparticle (QP) excitations are extremely important for understanding and predicting charge transfer and transport in molecules, nanostructures and extended systems. Since density functional theory (DFT) within the Kohn-Sham (KS)…
We develop a formalism to calculate the quasi-particle energy within the GW many-body perturbation correction to the density functional theory (DFT). The occupied and virtual orbitals of the Kohn-Sham (KS) Hamiltonian are replaced by…
In this review, we trace the evolution of the quantum spin-wave theory treating non-collinear spin configurations. Non-collinear spin configurations are consequences of the frustration created by competing interactions. They include simple…
An accurate description of the nonequilibrium dynamics of systems with coupled spin and bosonic degrees of freedom remains theoretically challenging, especially for large system sizes and in higher than one dimension. Phase space methods…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
The Stochastic Weighted Particle Method (SWPM) of Rjasanow and Wagner is a generalization of the Direct Simulation Monte Carlo method for computing the probability density function of the velocities of a system of interacting particles for…
We propose a novel approach to quasiparticle GW calculations which does not require the computation of unoccupied electronic states. In our approach the screened Coulomb interaction is evaluated by solving self-consistent linear-response…
The use of internal variables for the description of relativistic particles with arbitrary mass and spin in terms of scalar functions is reviewed and applied to the stochastic phase space formulation of quantum mechanics. Following Bacry…
Stochastic spectral methods have achieved great success in the uncertainty quantification of many engineering problems, including electronic and photonic integrated circuits influenced by fabrication process variations. Existing techniques…
The conventional spin dynamics simulations are performed in direct products of state spaces of individual spins. In a general system of n spins, the total number of elements in the state basis is >4^n. A system propagation step requires an…
We introduce stochastic GW with the orthogonalized projector augmented-wave method (OPAW-sGW). This implementation enables accurate quasiparticle band gaps on significantly coarser real-space grids than norm-conserving pseudopotential sGW…
A revised program for generating the spin-angular coefficients in relativistic atomic structure calculations is presented. When compared with our previous version [G.Gaigalas, S.Fritzsche and I.P.Grant, CPC 139 (2001) 263], the new version…
Stochastic gradient descent (SGD) now acts as a fundamental part of optimization in current machine learning. Meanwhile, deep learning architectures have shown outstanding performance in a wide range of fields, such as natural language…
We consider the problem of approximating the partition function of the hard-core model on planar graphs of degree at most 4. We show that when the activity lambda is sufficiently large, there is no fully polynomial randomised approximation…
This work develops a new generalized technique for determining the static and dynamic properties of any non-collinear magnetic system. By rotating the spin operators into the local spin reference frame, we evaluate the zeroth, first, and…
The fully self-consistent $GW$ (sc$GW$) method with the iterative solution of Dyson equation provides a consistent approach for describing the ground and excited states without any dependence on the mean-field reference. In this work, we…
The presence of spin-orbit coupling or non-collinear magnetic spin states can have dramatic effects on the ground-state and spectral properties of materials, in particular on the band structure. Here, we develop non-collinear…
We present a many-body $GW$ formalism for quantum subsystems embedded in discrete polarizable environments containing up to several hundred thousand atoms described at a fully ab initio random phase approximation level. Our approach is…
Accurate modeling of spin-orbit coupling and noncollinear magnetism requires noncollinear density functionals within the two-component generalized Kohn-Sham (GKS) framework, yet constructing and implementing noncollinear functionals remains…
In this work, we generalize the local spin analysis of Clark and Davidson [J. Chem. Phys. 115(16), 7382 (2001)] for the partitioning of the expectation value of the molecular spin square operator, $\langle S^2 \rangle$, into atomic…