相关论文: Velocity-gauge real-time time-dependent density fu…

In this work, we derive a multi-fragment real-time extension of projected density matrix embedding theory (pDMET) designed to treat non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static…

Performing electronic structure calculations for large systems, such as nanoparticles or metal clusters, via orbital based Hartree-Fock or Kohn-Sham theories is computationaly demanding. To study such systems, therefore, we have taken…

We proposed a formally exact, probabilistic method to assess the validity of the Thomas-Fermi potential for three-dimensional condensed matter systems where electron dynamics is constrained to the Fermi surface. Our method, which relies on…

We present an extension of the time-dependent Density Matrix Renormalization Group (t-DMRG), also known as Time Evolving Block Decimation algorithm (TEBD), allowing for the computation of dynamically important excited states of…

Time-dependent density functional theory (TDDFT) is a theory that describes the time evolution of quantum mechanical many-electron systems under the influence of external time-dependent electric and magnetic fields. INQ is a specially…

Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…

Electronic circular dichroism (ECD) is a powerful spectroscopical method for investigating chiral properties at the molecular level. ECD calculations with the commonly used linear-response time-dependent density functional theory (LR-TDDFT)…

Time-dependent density-functional theory (TDDFT) is deemed to be a formally rigorous way of dealing with the time-evolution of a many-electron system at the level of electron densities rather than the underlying wavefunctions, which in turn…

We present background concepts of the nuclear density functional theory (DFT) and applications of the time-dependent DFT with the Skyrme energy functional for nuclear response functions. Practical methods for numerical applications of the…

Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between states are most likely. Systems relevant to photochemical…

Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…

This contribution discusses challenges in the modeling of formation of the warm dense matter (WDM) state in solids exposed to femtosecond X-ray free-electron laser pulses. It is based upon our previously reported code XTANT (X-ray-induced…

We present an efficient approach to precisely simulate tight binding models with optical lattices, based on programmable digital-micromirror-device (DMD) techniques. Our approach consists of a subroutine of Wegner-flow enabled precise…

Time-dependent Ginzburg-Landau (TDGL) theory is a phenomenological model for the dynamics of superconducting systems. Due to its simplicity in comparison to microscopic theories and its effectiveness in describing the observed properties of…

We implemented various DFT+U schemes, including the ACBN0 self-consistent density-functional version of the DFT+U method [Phys. Rev. X 5, 011006 (2015)] within the massively parallel real-space time-dependent density functional theory…

Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) has become a workhorse for studying the structure, dynamics, and reactions in condensed matter systems. Currently, AIMD simulations are primarily carried out at…

The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…

Time-Dependent Density Functional Theory (TDDFT) has been currently established as a computationally cheaper, yet effective, alternative to the Many-Body Perturbation Theory (MBPT) for calculating the optical properties of solids. Within…

A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansion of the Lagrangian in time-dependent density functional…

The increasing availability of GPUs for scientific computing has prompted interest in accelerating quantum chemical calculations through their use. The complexity of integral kernels for high angular momentum basis functions however often…