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In this study, we evaluate the predictive power of density functional theory (DFT) for the magnetic properties of MnBi\(_2\)Te\(_4\) (MBT), an intrinsically magnetic topological insulator with potential applications in spintronics and…

Optically active defects in diamond are widely used as bright single-photon sources for quantum sensing, computing, and communication. For many applications, it is useful to place the emitter close to the diamond surface, where the…

The behaviour of partially ionized hot compressed matter is critical to the study of planetary interiors as well as for nuclear fusion studies. A recent quantum study of carbon in the 10-70 Gbar range and at a temperature of 100 eV used…

Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…

Reliable theoretical predictions of noncovalent interaction energies, which are important e.g. in drug-design and hydrogen-storage applications, belong to longstanding challenges of contemporary quantum chemistry. In this respect, the…

The effects of very low temperature on the electron transport in a [110] and [100] axially aligned unstrained silicon nanowires (SiNWs) are investigated. A combination of semi-empirical 10-orbital tight-binding method, density functional…

We study the spectra of photospheric emission from highly relativistic gamma-ray burst outflows using a Monte Carlo (MC) code. We consider the Comptonization of photons with a fast cooled synchrotron spectrum in a relativistic jet with…

Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…

Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…

Dynamical Mean-Field Theory (DMFT) has opened new perspectives for the investigation of strongly correlated electron systems and greatly improved our understanding of correlation effects in models and materials. In contrast to…

We present a realistic study for electronic and magnetic properties in dilute magnetic semiconductor (Ga,Mn)As. A multi-orbital Haldane-Anderson model parameterized by density-functional calculations is presented and solved with the…

Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…

Recently, the importance of the electronic many-body effect in the dark matter (DM) detection has been recognized and a coherent formulation of the DM-electron scattering in terms of the dielectric response of the target material has been…

We have applied the diffusion quantum Monte Carlo (DMC) method to calculate the cohesive energy and the structural parameters of the binary oxides CaO, SrO, BaO, Sc2O3, Y2O3 and La2O3. The aim of our calculations is to systematically…

In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…

Two of the primary sources of error in the Cluster dynamical mean-field theory (CDMFT) technique arise from the use of finite size clusters and finite size baths, which makes the development of impurity solvers that can treat larger systems…

We consider electronic and magnetic properties of chromium, a well-known itinerant antiferromagnet, by a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT). We find that electronic correlation effects in…

We have developed radiation detectors using the new synthetic diamonds. The diamond detector has an advantage for observations of "low/medium" energy gamma rays as a Compton telescope. The primary advantage of the diamond detector can…

Fluorescent atomic defects, especially in dielectric materials, such as diamond are quite promising for several emerging quantum applications. However, efficient light extraction, directional emission, and narrow spectral emission are key…

A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…