Excited-State DMRG Made Simple with FEAST Baiardi, Alberto; Kelemen, Anna Klára; Reiher, Markus
Journal of chemical theory and computation,
01/2022, Volume:
18, Issue:
1
Journal Article
Peer reviewed
We introduce DMRGFEAST, a new method for optimizing excited-state many-body wave functions with the density matrix renormalization group (DMRG) algorithm. Our approach applies the FEAST algorithm, ...originally designed for large-scale diagonalization problems, to matrix product state wave functions. We show that DMRGFEAST enables the stable optimization of both low- and high-energy eigenstates, therefore overcoming the limitations of state-of-the-art excited-state DMRG algorithms. We demonstrate the reliability of DMRGFEAST by calculating anharmonic vibrational excitation energies of molecules with up to 30 fully coupled degrees of freedom.
In this article, we review recent first principles, anharmonic studies on the molecular vibrations of gaseous formic acid in its monomer form. Transitions identified as fundamentals for both
- and
...form reported in these studies are collected and supported by results from high-resolution experiments. Attention is given to the effect of coordinate coupling on the convergence of the computed vibrational states.
IntroductionQuality of life (QoL) is a concept that includes physical, psychological, social, spiritual, and other domains of functioning. Good QoL is a fundamental goal of treatment for Cerebral ...Palsy (CP), therefore it is an outstanding goal of Conductive Education (CE) as well. CE is a Hungarian method that combines special education and rehabilitation for people living with CP.ObjectiveWe aimed to compare the opinions and views about the life of teenagers from the perspective of adolescents and their caregivers from different socio-cultural backgrounds.MethodIt was a descriptive, cross-sectional study. We used the Cerebral Palsy Quality of Life for the adolescent questionnaire (CP QoL -Teen) to measure QoL, which was translated into Hungarian and validated by Semmelweis University in 2017. Our study included 20 young adolescents (mean age 16) with CP and their caregivers living in Hungary (n1 = 40) and 20 Hungarian-speaking families (n2 = 40) from surrounding countries: Slovakia, Romania, and Ukraine (mean age 14.5). All the families are participating in CE.ResultsThere was no significant divergence in the whole QoL score between the groups. Nonetheless, we found an outstanding difference in the Hungarian groups' 'Feelings about functioning' domain between teens and caregivers. A significant proportion of Hungarian teens-although living with greater pain-are less concerned about their illness (R = -0.754). 85% of responders study at segregated schools offering CE.ConclusionThe study shed new light on the importance of a personalized form of education and on the weight of the positive effects of segregated education. Personalized education can develop the patients' QoL.
Quality of life (QoL) is a concept that includes physical, psychological, social, spiritual, and other domains of functioning. Good QoL is a fundamental goal of treatment for Cerebral Palsy (CP), ...therefore it is an outstanding goal of Conductive Education (CE) as well. CE is a Hungarian method that combines special education and rehabilitation for people living with CP.
We aimed to compare the opinions and views about the life of teenagers from the perspective of adolescents and their caregivers from different socio-cultural backgrounds.
It was a descriptive, cross-sectional study. We used the Cerebral Palsy Quality of Life for the adolescent questionnaire (CP QoL -Teen) to measure QoL, which was translated into Hungarian and validated by Semmelweis University in 2017. Our study included 20 young adolescents (mean age 16) with CP and their caregivers living in Hungary (n1 = 40) and 20 Hungarian-speaking families (n2 = 40) from surrounding countries: Slovakia, Romania, and Ukraine (mean age 14.5). All the families are participating in CE.
There was no significant divergence in the whole QoL score between the groups. Nonetheless, we found an outstanding difference in the Hungarian groups' 'Feelings about functioning' domain between teens and caregivers. A significant proportion of Hungarian teens-although living with greater pain-are less concerned about their illness (R = -0.754). 85% of responders study at segregated schools offering CE.
The study shed new light on the importance of a personalized form of education and on the weight of the positive effects of segregated education. Personalized education can develop the patients' QoL.
Brain electrical activity is largely composed of oscillations at characteristic frequencies. These rhythms are hierarchically organized and are thought to perform important pathological and ...physiological functions. The slow wave is a fundamental cortical rhythm that emerges in deep non-rapid eye movement sleep. In animals, the slow wave modulates delta, theta, spindle, alpha, beta, gamma and ripple oscillations, thus orchestrating brain electrical rhythms in sleep. While slow wave activity can enhance epileptic manifestations, it is also thought to underlie essential restorative processes and facilitate the consolidation of declarative memories. Animal studies show that slow wave activity is composed of rhythmically recurring phases of widespread, increased cortical cellular and synaptic activity, referred to as active- or up-state, followed by cellular and synaptic inactivation, referred to as silent- or down-state. However, its neural mechanisms in humans are poorly understood, since the traditional intracellular techniques used in animals are inappropriate for investigating the cellular and synaptic/transmembrane events in humans. To elucidate the intracortical neuronal mechanisms of slow wave activity in humans, novel, laminar multichannel microelectrodes were chronically implanted into the cortex of patients with drug-resistant focal epilepsy undergoing cortical mapping for seizure focus localization. Intracortical laminar local field potential gradient, multiple-unit and single-unit activities were recorded during slow wave sleep, related to simultaneous electrocorticography, and analysed with current source density and spectral methods. We found that slow wave activity in humans reflects a rhythmic oscillation between widespread cortical activation and silence. Cortical activation was demonstrated as increased wideband (0.3–200 Hz) spectral power including virtually all bands of cortical oscillations, increased multiple- and single-unit activity and powerful inward transmembrane currents, mainly localized to the supragranular layers. Neuronal firing in the up-state was sparse and the average discharge rate of single cells was less than expected from animal studies. Action potentials at up-state onset were synchronized within ±10 ms across all cortical layers, suggesting that any layer could initiate firing at up-state onset. These findings provide strong direct experimental evidence that slow wave activity in humans is characterized by hyperpolarizing currents associated with suppressed cell firing, alternating with high levels of oscillatory synaptic/transmembrane activity associated with increased cell firing. Our results emphasize the major involvement of supragranular layers in the genesis of slow wave activity.
Background/Aims/Objectives: To report the outcome of staged urethroplasty with buccal mucosa and vascularised scrotal flap after failed hypospadias surgery.
n = 35.
destroyed urethral plate, ...deficient local skin, fistula and penile deviation. Five out of 35 patients also had a secondary proximal stricture. Stage 1: excision of scarred tissue and fistulae, correction of the penile deviation through dorsal plication and the ventral placement and quilting of buccal graft. Stage 2: tubularisation of the neourethral plate; in 20 patients with deficient penile skin a vascularised scrotal flap was developed and transferred on the tubularised urethra. In 5 patients, the proximal stricture was repaired during a separate operation by using buccal graft, the distal urethra was marsupialised. The repair of the distal urethra was performed later as described above.
Thirty-three patients are recurrence-free without further interventions; successful reoperation was done in 2 cases.
1 graft necrosis; 1 coronary fistula; 1 scrotal flap necrosis and 1 case of hematoma.
Complicated strictures after multiple failed hypospadias repair are well managed by using buccal graft. The vascularised scrotal flap is a very useful tool in case of deficient and scarred penile skin and could explain the low rate of fistula formation in our series.
Abstract
Background
When MRI fails to detect a potentially epileptogenic lesion, the chance of a favorable outcome after epilepsy surgery becomes significantly lower (from 60 to 90% to 20–65%). ...Hybrid FDG-PET/MRI may provide additional information for identifying the epileptogenic zone. We aimed to investigate the possible effect of the introduction of hybrid FDG-PET/MRI into the algorithm of the decision-making in both lesional and non-lesional drug-resistant epileptic patients.
Methods
In a prospective study of patients suffering from drug-resistant focal epilepsy, 30 nonlesional and 30 lesional cases with discordant presurgical results were evaluated using hybrid FDG-PET/MRI.
Results
The hybrid imaging revealed morphological lesion in 18 patients and glucose hypometabolism in 29 patients within the nonlesional group. In the MRI positive group, 4 patients were found to be nonlesional, and in 9 patients at least one more epileptogenic lesion was discovered, while in another 17 cases the original lesion was confirmed by means of hybrid FDG-PET/MRI. As to the therapeutic decision-making, these results helped to indicate resective surgery instead of intracranial EEG (iEEG) monitoring in 2 cases, to avoid any further invasive diagnostic procedures in 7 patients, and to refer 21 patients for iEEG in the nonlesional group. Hybrid FDG-PET/MRI has also significantly changed the original therapeutic plans in the lesional group. Prior to the hybrid imaging, a resective surgery was considered in 3 patients, and iEEG was planned in 27 patients. However, 3 patients became eligible for resective surgery, 6 patients proved to be inoperable instead of iEEG, and 18 cases remained candidates for iEEG due to the hybrid FDG-PET/MRI. Two patients remained candidates for resective surgery and one patient became not eligible for any further invasive intervention.
Conclusions
The results of hybrid FDG-PET/MRI significantly altered the original plans in 19 of 60 cases. The introduction of hybrid FDG-PET/MRI into the presurgical evaluation process had a potential modifying effect on clinical decision-making.
Trial registration
Trial registry: Scientific Research Ethics Committee of the Medical Research Council of Hungary. Trial registration number:
008899/2016/OTIG
. Date of registration: 08 February 2016.
Approximately fifteen percent of patients with tuberous sclerosis complex (TSC) phenotype do not have any genetic disease-causing mutations which could be responsible for the development of TSC. The ...lack of a proper diagnosis significantly affects the quality of life for these patients and their families.
The aim of our study was to use Whole Exome Sequencing (WES) in order to identify the genes responsible for the phenotype of nine patients with clinical signs of TSC, but without confirmed tuberous sclerosis complex 1/ tuberous sclerosis complex 2 (
mutations using routine molecular genetic diagnostic tools.
We found previously overlooked heterozygous nonsense mutations in
, and a heterozygous intronic variant in
. In one patient, two heterozygous missense variants were found in polycystic kidney and hepatic disease 1 (
, confirming polycystic kidney disease type 4. A heterozygous missense mutation in solute carrier family 12 member 5 (
was found in one patient, which is linked to cause susceptibility to idiopathic generalized epilepsy type 14. Heterozygous nonsense variant ring finger protein 213 (
was identified in one patient, which is associated with susceptibility to Moyamoya disease type 2. In the remaining three patients WES could not reveal any variants clinically relevant to the described phenotypes.
Patients without appropriate diagnosis due to the lack of sensitivity of the currently used routine diagnostic methods can significantly profit from the wider application of next generation sequencing technologies in order to identify genes and variants responsible for their symptoms.
Summary
The endocannabinoid system plays a central role in retrograde synaptic communication, and controls both glutamatergic and γ‐aminobutyric acid (GABA)ergic transmission via type 1 cannabinoid ...(CB1) receptor. Both in sclerotic human hippocampi and in the chronic phase of pilocarpine‐induced epilepsy in mice with sclerosis, CB1‐receptor–positive interneuron somata were preserved both in the dentate gyrus and in the CA1 area, and the density of CB1‐immunostained fibers increased considerably in the dentate molecular layer. This suggests that, although CB1 receptors are known to be reduced in density on glutamatergic axons, the CB1‐receptor–expressing GABAergic axons sprout, or there is an increase of CB1‐receptor levels on these fibers. The changes of CB1 immunostaining in association with the GABAergic inhibitory system appear to correlate with the severity of pyramidal cell loss in the CA1 subfield. These results confirm the involvement of the endocannabinoid system associated with GABAergic transmission in human temporal lobe epilepsy (TLE), as well as in the chronic phase of the pilocarpine model in mice. Pharmacotherapy aimed at the modulation of endocannabinoid‐mediated retrograde synaptic signaling should take into account the opposite change in CB1‐receptor expression observed on glutamatergic versus GABAergic axon terminals.
The aim of our prospective study was to evaluate the clinical impact of hybrid
F-fluorodeoxyglucose positron emission tomography/magnetic resonance imaging (
F-FDG PET/MRI) on the decision workflow ...of epileptic patients with discordant electroclinical and MRI data. A novel mathematical model was introduced for a clinical concordance calculation supporting the classification of our patients by subgroups of clinical decisions. Fifty-nine epileptic patients with discordant clinical and diagnostic results or MRI negativity were included in this study. The diagnostic value of the PET/MRI was compared to other modalities of presurgical evaluation (e.g., electroclinical data, PET, and MRI). The results of the population-level statistical analysis of the introduced data fusion technique and concordance analysis demonstrated that this model could be the basis for the development of a more accurate clinical decision support parameter in the future. Therefore, making the establishment of "invasive" (operable and implantable) and "not eligible for any further invasive procedures" groups could be much more exact. Our results confirmed the relevance of PET/MRI with the diagnostic algorithm of presurgical evaluation. The introduction of a concordance analysis could be of high importance in clinical and surgical decision-making in the management of epileptic patients. Our study corroborated previous findings regarding the advantages of hybrid PET/MRI technology over MRI and electroclinical data.
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