Related papers: Long-range Corrected Fragment Molecular Orbital De…
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…
Atomistic first principles many-body computational studies were so far limited by the system size. In this work, we apply and expand the stochastic GW method allowing calculations of quasiparticle energies of giant systems. We introduce…
Solving excited states is a challenging task for interacting systems. For one-dimensional critical systems, however, excited states can be directly accessed from the eigenvectors of the local effective Hamiltonian that is constructed from…
Model Hamiltonians offer a cost-effective way to capture the key physics of large $\pi$-conjugated systems. In this work, we combine the Pariser--Parr--Pople (PPP) model Hamiltonian with pair Coupled Cluster Doubles (pCCD)-based methods to…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
A novel Monte Carlo technique has been developed to determine lifetimes of excited states in the tens-to-hundreds femtoseconds range. The method is applied to low-energy heavy-ion binary reactions populating nuclei with complex velocity…
Moir\'e superlattices of transition metal dichalcogenide (TMD) heterostructures give rise to rich excitonic phenomena associated with the interlayer twist angle and induced changes in the involved quantum states. Theoretical calculations of…
Quantum Monte Carlo (QMC) is a stochastic method which has been particularly successful for ground-state electronic structure calculations but mostly unexplored for the computation of excited-state energies. Here, we show that, within a…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
We present a detailed description of the extraction of the highly excited isovector meson spectrum on dynamical anisotropic lattices using a new quark-field construction algorithm and a large variational basis of operators. With careful…
We present an efficient algorithm for computing the exact exchange contributions in the Hartree-Fock and hybrid density functional theory models on the basis of the fast multipole method (FMM). Our algorithm is based on the observation that…
We build a comprehensive methodology for the fast computation of entropy across both solid and liquid phases. The proposed method utilizes a single trajectory of molecular dynamics (MD) to facilitate the calculation of entropy, which is…
To overcome the limitations of the traditional state-averaging approaches in excited state calculations, where one solves for and represents all states between the ground state and excited state of interest, we have investigated a number of…
We develop a general framework to calculate the many-body density of states (DOS) of isolated and interacting quantum systems. Based on the generalized coherent state formalism and the Simon-Lieb bounds for a quantum partition function, our…
Electronic properties of quasi-two-dimensional molecular conductors $X$[Pd(dmit)$_2$]$_2$ are studied theoretically. We construct an effective model based on the fragment molecular orbital scheme developed recently, which can describe the…
Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…
Selecting excitations in localized orbitals to calculate long-range correlation contributions to range-separated density-functional theory can reduce the overall computational effort significantly. Beyond simple selection schemes of excited…
Semi-empirical quantum models such as Density Functional Tight Binding (DFTB) are attractive methods for obtaining quantum simulation data at longer time and length scales than possible with standard approaches. However, application of…
Classical computation of electronic properties in large-scale materials remains challenging. Quantum computation has the potential to offer advantages in memory footprint and computational scaling. However, general and practical quantum…
Multisite local orbitals, which are formed from linear combinations of pseudo-atomic orbitals from a target atom and its neighbor atoms, have been introduced in the large-scale density functional theory calculation code CONQUEST. Multisite…