Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
Real-space grids are a powerful alternative for the simulation of electronic systems. One of
the main advantages of the approach is the flexibility and simplicity of working directly in real …
the main advantages of the approach is the flexibility and simplicity of working directly in real …
Two-electron Rabi oscillations in real-time time-dependent density-functional theory
We investigate the Rabi oscillations of electrons excited by an applied electric field in
several simple molecular systems using time-dependent configuration interaction (TDCI) …
several simple molecular systems using time-dependent configuration interaction (TDCI) …
Origin of static and dynamic steps in exact Kohn-Sham potentials
Knowledge of exact properties of the exchange-correlation (xc) functional is important for
improving the approximations made within density functional theory. Features such as steps …
improving the approximations made within density functional theory. Features such as steps …
Exact thermal density functional theory for a model system: Correlation components and accuracy of the zero-temperature exchange-correlation approximation
Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme,
but employ ground-state approximations to the exchange-correlation (XC) free energy. In the …
but employ ground-state approximations to the exchange-correlation (XC) free energy. In the …
Kinetic and interaction components of the exact time-dependent correlation potential
The exact exchange-correlation (xc) potential of time-dependent density functional theory
has been shown to have striking features. For example, step and peak features are …
has been shown to have striking features. For example, step and peak features are …
Self-consistent density-functional embedding: A novel approach for density-functional approximations
U Mordovina, TE Reinhard, I Theophilou… - Journal of chemical …, 2019 - ACS Publications
In the present work, we introduce a self-consistent density-functional embedding technique,
which leaves the realm of standard energy-functional approaches in density functional …
which leaves the realm of standard energy-functional approaches in density functional …
Time-dependent density functional theory beyond Kohn–Sham Slater determinants
When running time-dependent density functional theory (TDDFT) calculations for real-time
simulations of non-equilibrium dynamics, the user has a choice of initial Kohn–Sham state …
simulations of non-equilibrium dynamics, the user has a choice of initial Kohn–Sham state …
Nonlinear light absorption in many-electron systems excited by an instantaneous electric field: a non-perturbative approach
Applications of low-cost non-perturbative approaches in real time, such as time-dependent
density functional theory, for the study of nonlinear optical properties of large and complex …
density functional theory, for the study of nonlinear optical properties of large and complex …
Inverting the Kohn–Sham equations with physics-informed machine learning
Electronic structure theory calculations offer an understanding of matter at the quantum
level, complementing experimental studies in materials science and chemistry. One of the …
level, complementing experimental studies in materials science and chemistry. One of the …
Universal steps in quantum dynamics with time-dependent potential-energy surfaces: Beyond the Born-Oppenheimer picture
It was recently shown [G. Albareda, Phys. Rev. Lett. 113, 083003 (2014)] PRLTAO 0031-
9007 10.1103/PhysRevLett. 113.083003 that within the conditional decomposition approach …
9007 10.1103/PhysRevLett. 113.083003 that within the conditional decomposition approach …